Namespaces
namespace	io
namespace	machine
namespace	math
namespace	mmcif
namespace	xml
Classes
struct	AtomStat
struct	AtomBondI
struct	AtomBond
class	Atom
class	Residue
class	BondManager
class	ProModel
class	ChainContainer
class	ContainerChain
class	DBReference
class	SeqAdv
class	SeqRes
class	ModRes
class	HetRec
class	Chain
class	Brick
class	MBrick
class	GenSym
struct	Contact
class	MContact
class	CoorManager
class	CrystContainer
class	NCSMatrix
class	TVect
class	Cryst
class	Manager
class	Mask
class	HetCompound
class	SSContainer
class	Helix
class	Strand
class	Sheet
class	Sheets
class	Turn
class	HetCompounds
class	LinkContainer
class	Link
class	LinkRContainer
class	LinkR
class	CisPepContainer
class	CisPep
class	Model
class	Root
class	SelManager
class	SeqSuperpose
class	SymOp
class	SymOps
struct	AAProperty
class	TitleContainer
class	ObsLine
class	TitleLine
class	Caveat
class	Compound
class	Source
class	KeyWords
class	ExpData
class	MdlType
class	Author
class	RevData
class	Supersede
class	Journal
class	Remark
class	BMApply
class	Biomolecule
class	Title
class	UDRegister
class	UDData
class	ContainerClass
class	ContString
class	ClassContainer
class	AtomPath
class	QuickSort
Typedefs
typedef PPBrick *	PPPBrick
typedef PPMBrick *	PPPMBrick
typedef char	IDCode [16]
	ID code of PDB entry.
typedef IDCode *	PIDCode
	pointer to ID code
typedef PIDCode &	RPIDCode
	ref.
typedef char	Date [12]
	date DD-MMM-YYYY
typedef char	RecName [7]
	name of PDB record
typedef char	ChainID [10]
	chain ID
typedef ChainID *	PChainID
	pointer to chain ID
typedef char	InsCode [10]
	insertion code
typedef char	DBName [10]
	sequence database name
typedef char	DBAcCode [20]
	seq.
typedef DBAcCode *	PDBAcCode
	pointer to seq.
typedef char	DBIdCode [20]
	seq.
typedef DBIdCode *	PDBIdCode
	pointer to DBIdCode
typedef char	ResName [20]
	residue name
typedef ResName *	PResName
	pointer to residue name
typedef PResName *	PPResName
	ptr to vector of residue names
typedef char	HelixID [20]
	helix ID
typedef char	StrandID [20]
	strand ID
typedef char	SheetID [20]
	sheet ID
typedef char	TurnID [20]
	turn ID
typedef char	LinkRID [20]
	Refmac link ID.
typedef char	SymGroup [100]
	group of space symmetry
typedef realtype	vect3 [3]
	vector of 3 real numbers
typedef vect3 *	pvect3
	ptr to vector 3
typedef pvect3 &	rpvect3
	ref to ptr to vector 3
typedef realtype	vect4 [4]
	vector of 4 real numbers
typedef vect3	mat33 [3]
	matrix 3x3 of real numbers
typedef vect4	mat44 [4]
	matrix 4x4 of real numbers
typedef mat44 *	pmat44
	ptr to matrix 4x4
typedef mat44 &	rmat44
	ref to matrix 4x4
typedef pmat44 *	ppmat44
	ptr to ptr to matrix 4x4
typedef pmat44 &	rpmat44
	ref to ptr to matrix 4x4
typedef mat33	mat633 [6]
	matrix 6x3x3 of real numbers
typedef char	AtomName [20]
	name of the atom
typedef AtomName *	PAtomName
	pointer to atom name
typedef char	AltLoc [20]
	alternate location indicator
typedef AltLoc *	PAltLoc
	pointer to alt loc indicator
typedef char	SegID [20]
	segment identifier
typedef char	Element [10]
	chemical element name
typedef Element *	PElement
	ptr to chemical element name
typedef char	EnergyType [10]
	energy type name
typedef EnergyType *	PEnergyType
	pointer to energy type name
typedef char	maxMMDBName [40]
typedef double	realtype
typedef float	shortreal
typedef char *	pstr
typedef const char *	cpstr
typedef unsigned int	word
typedef unsigned char	byte
typedef signed char	short_int
typedef unsigned int	word2
typedef byte *	byteptr
typedef unsigned long	lword
typedef byte	intUniBin [4]
typedef byte	shortUniBin [2]
typedef byte	longUniBin [4]
typedef byte	wordUniBin [4]
typedef byte	realUniBin [10]
typedef byte	floatUniBin [5]
typedef byte	shortrealUniBin [5]
typedef realtype *	rvector
typedef int *	ivector
typedef word *	wvector
typedef byte *	bvector
typedef bool *	ovector
typedef long *	lvector
typedef lword *	lwvector
typedef pstr *	psvector
typedef rvector *	rmatrix
typedef ivector *	imatrix
typedef wvector *	wmatrix
typedef bvector *	bmatrix
typedef ovector *	omatrix
typedef lvector *	lmatrix
typedef lwvector *	lwmatrix
typedef psvector *	psmatrix
typedef rmatrix *	rmatrix3
typedef imatrix *	imatrix3
typedef wmatrix *	wmatrix3
typedef bmatrix *	bmatrix3
typedef omatrix *	omatrix3
typedef lmatrix *	lmatrix3
typedef lwmatrix *	lwmatrix3
typedef psmatrix *	psmatrix3
Enumerations
enum	ASET_FLAG { ASET_Coordinates = 0x00000001, ASET_Occupancy = 0x00000002, ASET_tempFactor = 0x00000004, ASET_CoordSigma = 0x00000010, ASET_OccSigma = 0x00000020, ASET_tFacSigma = 0x00000040, ASET_Anis_tFac = 0x00000100, ASET_Anis_tFSigma = 0x00001000, ASET_Charge = 0x00000080, ASET_All = 0x000FFFFF }
enum	ALTLOC_FLAG { ALF_NoAltCodes = 0x00000000, ALF_EmptyAltLoc = 0x00000001, ALF_NoEmptyAltLoc = 0x00000002, ALF_Mess = 0x00000004, ALF_Occupancy = 0x00000008 }
enum	SSE_FLAG { SSE_None = 0, SSE_Strand = 1, SSE_Bulge = 2, SSE_3Turn = 3, SSE_4Turn = 4, SSE_5Turn = 5, SSE_Helix = 6 }
enum	CIF_MODE { CIF_NDB = 0, CIF_PDBX = 1 }
enum	CIF_ID { CAT_POLY_SEQ_SCHEME = 1, TAG_CHAIN_ID = 101, TAG_DB_ACCESSION = 102, TAG_DB_ALIGN_BEG = 103, TAG_DB_ALIGN_BEG_INS_CODE = 104, TAG_DB_ALIGN_END = 105, TAG_DB_ALIGN_END_INS_CODE = 106, TAG_ID_CODE = 107, TAG_SEQ_CHAIN_ID = 108, TAG_SEQ_ALIGN_BEG = 109, TAG_SEQ_ALIGN_BEG_INS_CODE = 110, TAG_SEQ_ALIGN_END = 111, TAG_SEQ_ALIGN_END_INS_CODE = 112 }
enum	BRICK_STATE { BRICK_ON_1 = 0x00000001, BRICK_ON_2 = 0x00000002, BRICK_READY = 0x00000004 }
enum	CID_RC { CID_Ok = 0, CID_NoModel = 1, CID_NoChain = 2, CID_NoResidue = 3, CID_NoAtom = 4, CID_WrongPath = 5 }
enum	GSM_RC { GSM_Ok = 0, GSM_NoSymOps = 1, GSM_NoTransfMatrices = 2, GSM_NoCell = 3 }
enum	SPOSEAT_RC { SPOSEAT_Ok = 0, SPOSEAT_NoAtoms = 1, SPOSEAT_SVD_Fail = 2 }
enum	CNSORT_DIR { CNSORT_OFF = 0, CNSORT_1INC = 1, CNSORT_1DEC = 2, CNSORT_2INC = 3, CNSORT_2DEC = 4, CNSORT_DINC = 5, CNSORT_DDEC = 6 }
enum	NCSM_SET { NCSMSET_Matrix1 = 0x00000001, NCSMSET_Matrix2 = 0x00000002, NCSMSET_Matrix3 = 0x00000004, NCSMSET_All = 0x00000007 }
enum	CELL_CHECK { CCHK_Ok = 0x00000000, CCHK_NoCell = 0x00000001, CCHK_Error = 0x00000002, CCHK_Disagreement = 0x00000004, CCHK_NoOrthCode = 0x00000008, CCHK_Translations = 0x00000010, CCHK_Unchecked = 0x00001000 }
enum	CELL_SET { CSET_CellParams1 = 0x00000001, CSET_CellParams2 = 0x00000002, CSET_CellParams = 0x00000003, CSET_SpaceGroup = 0x00000004, CSET_ZValue = 0x00000008, CSET_CrystCard = 0x0000000F, CSET_OrigMatrix1 = 0x00000010, CSET_OrigMatrix2 = 0x00000020, CSET_OrigMatrix3 = 0x00000040, CSET_OrigMatrix = 0x00000070, CSET_ScaleMatrix1 = 0x00000080, CSET_ScaleMatrix2 = 0x00000100, CSET_ScaleMatrix3 = 0x00000200, CSET_ScaleMatrix = 0x00000380, CSET_Transforms = 0x00000400, CSET_DummyCell = 0x00001000 }
enum	MMDB_VERSION { MAJOR_VERSION = 2, MINOR_VERSION = 0, MICRO_VERSION = 1 }
enum	PRINT_KEY { PRNK_Silent = 0, PRNK_SimRWBROOK = 1 }
enum	ERROR_CODE { Error_EmptyCIF = -1, Error_NoError = 0, Error_Ok = 0, Error_WrongSection = 1, Error_WrongChainID = 2, Error_WrongEntryID = 3, Error_SEQRES_serNum = 4, Error_SEQRES_numRes = 5, Error_SEQRES_extraRes = 6, Error_NCSM_Unrecognized = 7, Error_NCSM_AlreadySet = 8, Error_NCSM_WrongSerial = 9, Error_NCSM_UnmatchIG = 10, Error_ATOM_Unrecognized = 11, Error_ATOM_AlreadySet = 12, Error_ATOM_NoResidue = 13, Error_ATOM_Unmatch = 14, Error_CantOpenFile = 15, Error_UnrecognizedInteger = 16, Error_WrongModelNo = 17, Error_DuplicatedModel = 18, Error_NoModel = 19, Error_ForeignFile = 20, Error_WrongEdition = 21, Error_NotACIFFile = 22, Error_NoData = 23, Error_NoLoop = 24, Error_NoStruct = 25, Error_UnrecognCIFItems = 26, Error_MissingCIFField = 27, Error_EmptyCIFLoop = 28, Error_EmptyCIFStruct = 29, Error_UnexpEndOfCIF = 30, Error_MissgCIFLoopField = 31, Error_NotACIFStructure = 32, Error_NotACIFLoop = 33, Error_UnrecognizedReal = 34, Error_NoSheetID = 35, Error_WrongSheetID = 36, Error_WrongStrandNo = 37, Error_WrongNumberOfStrands = 38, Error_WrongSheetOrder = 39, Error_HBondInconsistency = 40, Error_EmptyResidueName = 41, Error_DuplicateSeqNum = 42, Error_NoLogicalName = 43, Error_EmptyFile = 44, Error_Unknown = 45, Error_CIF_EmptyRow = 99999, Error_GeneralError1 = 10000 }
enum	CLASS_ID { ClassID_Template, ClassID_String, ClassID_ObsLine, ClassID_TitleLine, ClassID_CAVEAT, ClassID_Compound, ClassID_Source, ClassID_ExpData, ClassID_MdlType, ClassID_Author, ClassID_RevData, ClassID_Supersede, ClassID_Journal, ClassID_Remark, ClassID_DBReference, ClassID_SeqAdv, ClassID_ModRes, ClassID_Het, ClassID_NCSMatrix, ClassID_TVect, ClassID_Helix, ClassID_Turn, ClassID_Link, ClassID_LinkR, ClassID_CisPep }
enum	COPY_MASK { MMDBFCM_None = 0x00000000, MMDBFCM_All = 0xFFFFFFFF, MMDBFCM_Title = 0x00000001, MMDBFCM_TitleKeepBM = 0x00000002, MMDBFCM_Cryst = 0x00000004, MMDBFCM_Coord = 0x00000008, MMDBFCM_SecStruct = 0x00000010, MMDBFCM_HetInfo = 0x00000020, MMDBFCM_Links = 0x00000040, MMDBFCM_CisPeps = 0x00000080, MMDBFCM_SA = 0x00000100, MMDBFCM_SB = 0x00000200, MMDBFCM_SC = 0x00000400, MMDBFCM_Footnotes = 0x00000800, MMDBFCM_ChainAnnot = 0x00001000, MMDBFCM_Flags = 0x00002000, MMDBFCM_Buffer = 0x80000000, MMDBFCM_Top = 0xFFFFFFF7 }
enum	SCUTKEY { SCUTKEY_BEGIN = 0x00000001, SCUTKEY_END = 0x00000002, SCUTKEY_BEGEND = 0x00000003 }
enum	SSE_RC { SSERC_Ok = 0, SSERC_noResidues = 1, SSERC_noAminoacids = 2, SSERC_noSSE = 3 }
enum	SORT_CHAIN_DIR { SORT_CHAIN_ChainID_Asc = 0, SORT_CHAIN_ChainID_Desc = 1 }
enum	MMDB_READ_FLAG { MMDBF_AutoSerials = 0x00000001, MMDBF_NoCoordRead = 0x00000002, MMDBF_SimRWBROOK = 0x00000004, MMDBF_PrintCIFWarnings = 0x00000008, MMDBF_EnforceSpaces = 0x00000010, MMDBF_IgnoreDuplSeqNum = 0x00000020, MMDBF_IgnoreSegID = 0x00000040, MMDBF_IgnoreElement = 0x00000080, MMDBF_IgnoreCharge = 0x00000100, MMDBF_IgnoreNonCoorPDBErrors = 0x00000200, MMDBF_IgnoreUnmatch = 0x00000400, MMDBF_IgnoreBlankLines = 0x00000800, MMDBF_IgnoreHash = 0x00001000, MMDBF_IgnoreRemarks = 0x00002000, MMDBF_AllowDuplChainID = 0x00004000, MMDBF_FixSpaceGroup = 0x00008000, MMDBF_EnforceAtomNames = 0x00010000, MMDBF_EnforceUniqueChainID = 0x00020000, MMDBF_DoNotProcessSpaceGroup = 0x00040000 }
enum	MMDB_FILE_TYPE { MMDB_FILE_Undefined = -1, MMDB_FILE_PDB = 0, MMDB_FILE_CIF = 1, MMDB_FILE_Binary = 2 }
enum	PDB_CLEAN_FLAG { PDBCLEAN_ATNAME = 0x00000001, PDBCLEAN_TER = 0x00000002, PDBCLEAN_CHAIN = 0x00000004, PDBCLEAN_CHAIN_STRONG = 0x00000008, PDBCLEAN_ALTCODE = 0x00000010, PDBCLEAN_ALTCODE_STRONG = 0x00000020, PDBCLEAN_SERIAL = 0x00000040, PDBCLEAN_SEQNUM = 0x00000080, PDBCLEAN_CHAIN_ORDER = 0x00000100, PDBCLEAN_CHAIN_ORDER_IX = 0x00000200, PDBCLEAN_SOLVENT = 0x00000400, PDBCLEAN_INDEX = 0x00000800, PDBCLEAN_ELEMENT = 0x00001000, PDBCLEAN_ELEMENT_STRONG = 0x00002000 }
enum	MMDB_CRYST_FLAG { CRRDY_NotPrecise = 0x00000001, CRRDY_isTranslation = 0x00000002, CRRDY_NoOrthCode = 0x00000004, CRRDY_Complete = 0, CRRDY_NoTransfMatrices = -1, CRRDY_Unchecked = -2, CRRDY_Ambiguous = -3, CRRDY_NoCell = -4, CRRDY_NoSpaceGroup = -5 }
enum	SELECTION_KEY { SKEY_NEW = 0, SKEY_OR = 1, SKEY_AND = 2, SKEY_XOR = 3, SKEY_CLR = 4, SKEY_XAND = 100 }
enum	SELECTION_TYPE { STYPE_INVALID = -1, STYPE_UNDEFINED = 0, STYPE_ATOM = 1, STYPE_RESIDUE = 2, STYPE_CHAIN = 3, STYPE_MODEL = 4 }
enum	SELECTION_PROPERTY { SELPROP_Solvent = 0, SELPROP_Aminoacid = 1, SELPROP_Nucleotide = 2, SELPROP_Sugar = 3, SELPROP_ModRes = 4 }
enum	UDD_CMP_RULE { UDSCR_LT = 1, UDSCR_LE = 2, UDSCR_EQ = 3, UDSCR_NE = 4, UDSCR_GE = 5, UDSCR_GT = 6, UDSCR_LTcase = 7, UDSCR_LEcase = 8, UDSCR_EQcase = 9, UDSCR_NEcase = 10, UDSCR_GEcase = 11, UDSCR_GTcase = 12, UDSCR_LTn = 13, UDSCR_LEn = 14, UDSCR_EQn = 15, UDSCR_NEn = 16, UDSCR_GEn = 17, UDSCR_GTn = 18, UDSCR_LTncase = 19, UDSCR_LEncase = 20, UDSCR_EQncase = 21, UDSCR_NEncase = 22, UDSCR_GEncase = 23, UDSCR_GTncase = 24, UDSCR_Substr = 25, UDSCR_NoSubstr = 26, UDSCR_Substr1 = 27, UDSCR_NoSubstr1 = 28 }
enum	SEQSP_RC { SEQSP_Ok = 0, SEQSP_IterLimit = 100, SEQSP_SeqThreshold = 101 }
enum	SYMOP_RC { SYMOP_Ok = 0, SYMOP_NoLibFile = -1, SYMOP_UnknownSpaceGroup = -2, SYMOP_NoSymOps = -3, SYMOP_WrongSyntax = -4, SYMOP_NotAnOperation = -5, SYMOP_ZeroDenominator = -6 }
enum	REVDAT_WARNING { REVDAT_WARN_MODNUM = 0x00000001, REVDAT_WARN_MODTYPE = 0x00000002 }
enum	UDR_TYPE { UDR_ATOM = 0, UDR_RESIDUE = 1, UDR_CHAIN = 2, UDR_MODEL = 3, UDR_HIERARCHY = 4 }
enum	UDD_FLAG { UDRF_ATOM = 0x01000000, UDRF_RESIDUE = 0x02000000, UDRF_CHAIN = 0x04000000, UDRF_MODEL = 0x08000000, UDRF_HIERARCHY = 0x10000000, UDRF_MASK = 0x00FFFFFF }
enum	UDDATA_RC { UDDATA_Ok = 0, UDDATA_WrongHandle = -1, UDDATA_WrongUDRType = -2, UDDATA_NoData = -3 }
enum	APATH_FLAG { APATH_ModelNo = 0x00000001, APATH_ChainID = 0x00000002, APATH_SeqNum = 0x00000004, APATH_InsCode = 0x00000008, APATH_ResName = 0x00000010, APATH_AtomName = 0x00000020, APATH_Element = 0x00000040, APATH_AltLoc = 0x00000080, APATH_Incomplete = 0x00000100, APATH_WC_ModelNo = 0x00001000, APATH_WC_ChainID = 0x00002000, APATH_WC_SeqNum = 0x00004000, APATH_WC_InsCode = 0x00008000, APATH_WC_ResName = 0x00010000, APATH_WC_AtomName = 0x00020000, APATH_WC_Element = 0x00040000, APATH_WC_AltLoc = 0x00080000 }
Functions
	MakeFactoryFunctions (Atom) void AtomStat
	DefineStructure (AtomStat)
	DefineStructure (AtomBondI)
	DefineStructure (AtomBond)
	DefineFactoryFunctions (Atom)
	DefineFactoryFunctions (Residue)
realtype	BondAngle (PAtom A, PAtom B, PAtom C)
	DefineClass (BondManager)
	DefineStreamFunctions (BondManager)
	MakeStreamFunctions (ProModel) PContainerClass ChainContainer
	MakeStreamFunctions (ChainContainer) ContainerChain
	MakeStreamFunctions (ContainerChain) DBReference
	MakeStreamFunctions (DBReference) SeqAdv
	MakeStreamFunctions (SeqAdv) SeqRes
	MakeStreamFunctions (SeqRes) ModRes
	MakeStreamFunctions (ModRes) HetRec
	MakeStreamFunctions (HetRec) Chain
	DefineClass (SortResidues) class QSortResidues
	DefineClass (ProModel)
	DefineStreamFunctions (ProModel)
	DefineClass (Manager)
	DefineClass (ChainContainer)
	DefineStreamFunctions (ChainContainer)
	DefineClass (ContainerChain)
	DefineStreamFunctions (ContainerChain)
	DefineClass (DBReference)
	DefineStreamFunctions (DBReference)
	DefineClass (SeqAdv)
	DefineStreamFunctions (SeqAdv)
	DefineClass (SeqRes)
	DefineStreamFunctions (SeqRes)
	DefineClass (ModRes)
	DefineStreamFunctions (ModRes)
	DefineClass (HetRec)
	DefineStreamFunctions (HetRec)
	DefineFactoryFunctions (Chain)
void	TestChain ()
cpstr	CIFName (int NameID, CIF_MODE Mode)
	MakeStreamFunctions (GenSym) void Contact
	DefineClass (ContactIndex) class ContactIndex
void	DeleteMContacts (PPMContact &mcontact, int nContacts)
void	GetEulerRotMatrix (mat33 &erm, realtype alpha, realtype beta, realtype gamma)
void	GetEulerTMatrix (mat44 &erm, realtype alpha, realtype beta, realtype gamma, realtype x0, realtype y0, realtype z0)
void	EulerRotation (PPAtom A, int nA, realtype alpha, realtype beta, realtype gamma, realtype x0, realtype y0, realtype z0)
void	GetVecRotMatrix (mat33 &vrm, realtype alpha, realtype vx, realtype vy, realtype vz)
void	GetRotParameters (mat33 &vrm, realtype &alpha, realtype &vx, realtype &vy, realtype &vz)
void	GetVecTMatrix (mat44 &vrm, realtype alpha, realtype vx, realtype vy, realtype vz, realtype x0, realtype y0, realtype z0)
void	VectorRotation (PPAtom A, int nA, realtype alpha, realtype vx, realtype vy, realtype vz, realtype x0, realtype y0, realtype z0)
void	GetMassCenter (PPAtom A, int nA, realtype &xmc, realtype &ymc, realtype &zmc)
	DefineClass (QSortContacts) class QSortContacts
void	SortContacts (PContact contact, int ncontacts, CNSORT_DIR sortmode)
	MakeStreamFunctions (CoorManager)
int	SuperposeAtoms (mat44 &T, PPAtom A1, int nA, PPAtom A2, ivector C)
realtype	getPhi (PPAtom A)
realtype	getPsi (PPAtom A)
	DefineClass (Brick)
	DefineClass (MBrick)
	DefineClass (GenSym)
	DefineStreamFunctions (GenSym)
	DefineStructure (Contact)
	DefineClass (MContact)
	DefineClass (CoorManager)
	DefineStreamFunctions (CoorManager)
	MakeStreamFunctions (CrystContainer) NCSMatrix
	MakeStreamFunctions (NCSMatrix) TVect
	MakeStreamFunctions (TVect) Cryst
cpstr	getOrthCodeName (int NCode)
	MakeStreamFunctions (Cryst) void TestCryst()
	DefineClass (CrystContainer)
	DefineStreamFunctions (CrystContainer)
	DefineClass (NCSMatrix)
	DefineStreamFunctions (NCSMatrix)
	DefineClass (TVect)
	DefineStreamFunctions (TVect)
	DefineClass (Cryst)
	DefineStreamFunctions (Cryst)
	DefineClass (Atom)
	DefineClass (Residue)
	DefineClass (Chain)
	DefineClass (Model)
	DefineStreamFunctions (Manager)
	DefineClass (Mask)
	DefineStreamFunctions (Mask)
bool	GetVectorMemory (rvector &V, word N, word Shift)
bool	GetVectorMemory (ivector &I, word N, word Shift)
bool	GetVectorMemory (wvector &W, word N, word Shift)
bool	GetVectorMemory (bvector &B, word N, word Shift)
bool	GetVectorMemory (ovector &O, word N, word Shift)
bool	GetVectorMemory (lvector &L, word N, word Shift)
bool	GetVectorMemory (lwvector &L, word N, word Shift)
bool	GetVectorMemory (psvector &P, word N, word Shift)
void	FreeVectorMemory (rvector &V, word Shift)
void	FreeVectorMemory (ivector &I, word Shift)
void	FreeVectorMemory (wvector &W, word Shift)
void	FreeVectorMemory (bvector &B, word Shift)
void	FreeVectorMemory (ovector &O, word Shift)
void	FreeVectorMemory (lvector &L, word Shift)
void	FreeVectorMemory (lwvector &L, word Shift)
void	FreeVectorMemory (psvector &P, word Shift)
bool	GetMatrixMemory (rmatrix &A, word N, word M, word ShiftN, word ShiftM)
bool	GetMatrixMemory (imatrix &A, word N, word M, word ShiftN, word ShiftM)
bool	GetMatrixMemory (wmatrix &W, word N, word M, word ShiftN, word ShiftM)
bool	GetMatrixMemory (bmatrix &B, word N, word M, word ShiftN, word ShiftM)
bool	GetMatrixMemory (omatrix &O, word N, word M, word ShiftN, word ShiftM)
bool	GetMatrixMemory (lmatrix &L, word N, word M, word ShiftN, word ShiftM)
bool	GetMatrixMemory (lwmatrix &L, word N, word M, word ShiftN, word ShiftM)
bool	GetMatrixMemory (psmatrix &P, word N, word M, word ShiftN, word ShiftM)
void	FreeMatrixMemory (rmatrix &A, word N, word ShiftN, word ShiftM)
void	FreeMatrixMemory (imatrix &A, word N, word ShiftN, word ShiftM)
void	FreeMatrixMemory (wmatrix &W, word N, word ShiftN, word ShiftM)
void	FreeMatrixMemory (bmatrix &B, word N, word ShiftN, word ShiftM)
void	FreeMatrixMemory (omatrix &O, word N, word ShiftN, word ShiftM)
void	FreeMatrixMemory (lmatrix &L, word N, word ShiftN, word ShiftM)
void	FreeMatrixMemory (lwmatrix &L, word N, word ShiftN, word ShiftM)
void	FreeMatrixMemory (psmatrix &P, word N, word ShiftN, word ShiftM)
bool	GetMatrix3Memory (rmatrix3 &A, word N, word M, word K, word ShiftN, word ShiftM, word ShiftK)
bool	GetMatrix3Memory (imatrix3 &A, word N, word M, word K, word ShiftN, word ShiftM, word ShiftK)
bool	GetMatrix3Memory (wmatrix3 &A, word N, word M, word K, word ShiftN, word ShiftM, word ShiftK)
bool	GetMatrix3Memory (bmatrix3 &A, word N, word M, word K, word ShiftN, word ShiftM, word ShiftK)
bool	GetMatrix3Memory (omatrix3 &A, word N, word M, word K, word ShiftN, word ShiftM, word ShiftK)
bool	GetMatrix3Memory (lmatrix3 &A, word N, word M, word K, word ShiftN, word ShiftM, word ShiftK)
bool	GetMatrix3Memory (lwmatrix3 &A, word N, word M, word K, word ShiftN, word ShiftM, word ShiftK)
bool	GetMatrix3Memory (psmatrix3 &A, word N, word M, word K, word ShiftN, word ShiftM, word ShiftK)
void	FreeMatrix3Memory (rmatrix3 &A, word N, word M, word ShiftN, word ShiftM, word ShiftK)
void	FreeMatrix3Memory (imatrix3 &A, word N, word M, word ShiftN, word ShiftM, word ShiftK)
void	FreeMatrix3Memory (wmatrix3 &A, word N, word M, word ShiftN, word ShiftM, word ShiftK)
void	FreeMatrix3Memory (bmatrix3 &A, word N, word M, word ShiftN, word ShiftM, word ShiftK)
void	FreeMatrix3Memory (omatrix3 &A, word N, word M, word ShiftN, word ShiftM, word ShiftK)
void	FreeMatrix3Memory (lmatrix3 &A, word N, word M, word ShiftN, word ShiftM, word ShiftK)
void	FreeMatrix3Memory (lwmatrix3 &A, word N, word M, word ShiftN, word ShiftM, word ShiftK)
void	FreeMatrix3Memory (psmatrix3 &A, word N, word M, word ShiftN, word ShiftM, word ShiftK)
realtype	MachinEps ()
realtype	floatMachinEps ()
realtype	frac (realtype R)
long	mod (long x, long y)
realtype	Pow (realtype X, int y)
realtype	Pow1 (realtype X, realtype Y)
realtype	Exp (realtype X)
bool	Odd (int i)
long	HexValL (cpstr S)
long	OctValL (cpstr S)
long	BinValL (cpstr S)
pstr	BinValS (long L, pstr S)
pstr	ParamStr (pstr D, cpstr S, realtype V, int M, cpstr S1)
pstr	ParamStr (pstr D, cpstr S, realtype V, int M, cpstr S1, realtype V2, int M2, cpstr S2)
pstr	CreateCopy (pstr &Dest, cpstr Source)
pstr	CreateCopy_n (pstr &Dest, cpstr Source, int n)
pstr	CreateCopCat (pstr &Dest, cpstr Source1, cpstr Source2, cpstr Source3, cpstr Source4, cpstr Source5)
pstr	CreateCopCat (pstr &Dest, cpstr Source1, cpstr Source2, cpstr Source3, cpstr Source4)
pstr	CreateCopCat (pstr &Dest, cpstr Source1, cpstr Source2, cpstr Source3)
pstr	CreateCopCat (pstr &Dest, cpstr Source1, cpstr Source2)
pstr	CreateConcat (pstr &Dest, cpstr Source1, cpstr Source2, cpstr Source3, cpstr Source4, cpstr Source5)
pstr	CreateConcat (pstr &Dest, cpstr Source1, cpstr Source2, cpstr Source3, cpstr Source4)
pstr	CreateConcat (pstr &Dest, cpstr Source1, cpstr Source2, cpstr Source3)
pstr	CreateConcat (pstr &Dest, cpstr Source1, cpstr Source2)
pstr	CreateConcat (pstr &Dest, cpstr Source)
pstr	LastOccurence (cpstr S, char c)
pstr	FirstOccurence (cpstr S, char c)
int	indexOf (cpstr S, char c)
pstr	FirstOccurence (cpstr S, int Slen, cpstr Q, int Qlen)
int	indexOf (cpstr S, int Slen, cpstr Q, int Qlen)
pstr	LowerCase (pstr s)
pstr	UpperCase (pstr s)
void	GetString (pstr L, cpstr S, int M)
void	GetStrTer (pstr L, cpstr S, int n, int LMax, int SMax)
void	GetStrTerWin32File (pstr L, cpstr S, int n, int LMax, int SMax)
void	strcpy_n (pstr d, cpstr s, int n)
void	strcpy_n1 (pstr d, cpstr s, int n)
void	strcpy_nr (pstr d, cpstr s, int n)
void	strcpy_ns (pstr d, cpstr s, int n)
pstr	strcpy_cs (pstr d, cpstr s)
pstr	strcpy_ncs (pstr d, cpstr s, int n)
pstr	strcpy_css (pstr d, cpstr s)
pstr	strcpy_ncss (pstr d, cpstr s, int n)
pstr	strcpy_n0 (pstr d, cpstr s, int n)
int	strlen_des (cpstr s)
pstr	strcpy_des (pstr d, cpstr s)
pstr	strcat_des (pstr d, cpstr s)
void	PadSpaces (pstr S, int len)
pstr	CutSpaces (pstr S, int CutKey)
pstr	DelSpaces (pstr S, char c)
pstr	EnforceSpaces (pstr S)
bool	InitFPowers ()
void	__modify4 ()
void	set_new_float_unibin ()
bool	is_new_float_unibin ()
void	set_old_float_unibin ()
void	int2UniBin (int I, intUniBin iUB)
void	short2UniBin (short S, shortUniBin sUB)
void	long2UniBin (long L, longUniBin lUB)
void	word2UniBin (word W, wordUniBin wUB)
void	real2UniBin (realtype R, realUniBin rUB)
void	shortreal2UniBin (shortreal R, shortrealUniBin srUB)
void	float2UniBin (realtype R, floatUniBin fUB)
void	UniBin2float (floatUniBin fUB, realtype &R)
void	UniBin2int (intUniBin iUB, int &I)
void	UniBin2short (shortUniBin sUB, short &S)
void	UniBin2long (longUniBin lUB, long &L)
void	UniBin2word (wordUniBin wUB, word &W)
void	UniBin2real (realUniBin rUB, realtype &R)
void	UniBin2shortreal (shortrealUniBin srUB, shortreal &R)
void	mem_write (int I, pstr S, int &l)
void	mem_write (short I, pstr S, int &l)
void	mem_write (long I, pstr S, int &l)
void	mem_write (word W, pstr S, int &l)
void	mem_write (realtype R, pstr S, int &l)
void	mem_write (shortreal R, pstr S, int &l)
void	mem_write (pstr L, int len, pstr S, int &l)
void	mem_write (pstr L, pstr S, int &l)
void	mem_write (bool B, pstr S, int &l)
void	mem_write_byte (byte B, pstr S, int &l)
void	mem_read (int &I, cpstr S, int &l)
void	mem_read (short &I, cpstr S, int &l)
void	mem_read (long &I, cpstr S, int &l)
void	mem_read (word &W, cpstr S, int &l)
void	mem_read (realtype &R, cpstr S, int &l)
void	mem_read (shortreal &R, cpstr S, int &l)
void	mem_read (pstr L, int len, cpstr S, int &l)
void	mem_read (pstr &L, cpstr S, int &l)
void	mem_read (bool &B, cpstr S, int &l)
void	mem_read_byte (byte &B, cpstr S, int &l)
bool	InitMatType ()
int	mround (realtype X)
int	ifloor (realtype X)
int	Abs (int x)
void	ISwap (int &x, int &y)
void	WSwap (word &x, word &y)
void	BSwap (byte &x, byte &y)
void	OSwap (bool &x, bool &y)
void	LSwap (long &x, long &y)
void	RSwap (realtype &x, realtype &y)
realtype	RMax (const realtype x1, const realtype x2)
long	LMax (const long x1, const long x2)
word	WMax (const word x1, const word x2)
int	IMax (const int x1, const int x2)
realtype	RMin (const realtype x1, const realtype x2)
long	LMin (const long x1, const long x2)
word	WMin (const word x1, const word x2)
int	IMin (const int x1, const int x2)
realtype	fsign (const realtype x1, const realtype x2)
	MakeStreamFunctions (HetCompound) HetCompounds
	MakeStreamFunctions (HetCompounds) PContainerClass SSContainer
	MakeStreamFunctions (SSContainer) Helix
void	AddStructConfTags (mmcif::PLoop Loop)
	MakeStreamFunctions (Helix) Strand
	MakeStreamFunctions (Strand) Sheet
	MakeStreamFunctions (Sheet) Sheets
	MakeStreamFunctions (Sheets) Turn
	MakeStreamFunctions (Turn) PContainerClass LinkContainer
	MakeStreamFunctions (LinkContainer) Link
void	AddStructConnTags (mmcif::PLoop Loop)
	MakeStreamFunctions (Link) PContainerClass LinkRContainer
	MakeStreamFunctions (LinkRContainer) LinkR
void	AddStructConnLinkRTags (mmcif::PLoop Loop)
	MakeStreamFunctions (LinkR) PContainerClass CisPepContainer
	MakeStreamFunctions (CisPepContainer) CisPep
	MakeStreamFunctions (CisPep) Model
	DefineClass (QSortChains) class QSortChains
	DefineClass (HetCompound)
	DefineStreamFunctions (HetCompound)
	DefineClass (SSContainer)
	DefineStreamFunctions (SSContainer)
	DefineClass (Helix)
	DefineStreamFunctions (Helix)
	DefineClass (Strand)
	DefineStreamFunctions (Strand)
	DefineClass (Sheet)
	DefineStreamFunctions (Sheet)
	DefineClass (Sheets)
	DefineStreamFunctions (Sheets)
	DefineClass (Turn)
	DefineStreamFunctions (Turn)
	DefineClass (HetCompounds)
	DefineStreamFunctions (HetCompounds)
	DefineClass (LinkContainer)
	DefineStreamFunctions (LinkContainer)
	DefineClass (Link)
	DefineStreamFunctions (Link)
	DefineClass (LinkRContainer)
	DefineStreamFunctions (LinkRContainer)
	DefineClass (LinkR)
	DefineStreamFunctions (LinkR)
	DefineClass (CisPepContainer)
	DefineStreamFunctions (CisPepContainer)
	DefineClass (CisPep)
	DefineStreamFunctions (CisPep)
	DefineFactoryFunctions (Model)
	MakeStreamFunctions (Root) int isMMDBBIN(cpstr FName
	DefineClass (Root)
	DefineStreamFunctions (Root)
int	isMMDBBIN (cpstr FName, io::GZ_MODE gzipMode=io::GZM_CHECK)
int	isMMDBBIN (io::RFile f)
int	isPDB (cpstr FName, io::GZ_MODE gzipMode=io::GZM_CHECK, bool IgnoreBlankLines=false)
int	isPDB (io::RFile f, bool IgnoreBlankLines=false)
pstr	MakeList (cpstr S)
bool	MatchName (pstr L, pstr N)
bool	MatchCharge (pstr L, PAtom atom)
bool	selSUDD (cpstr sudd, cpstr selStr, int cmpRule, int ssLen)
int	TakeChainID (pstr &p, pstr chainID)
int	TakeResID (pstr &p, int &seqNum, pstr inscode)
	DefineClass (SelManager)
	DefineStreamFunctions (SelManager)
void	makeAAString (pstr &S, PPAtom C, int nat)
	DefineClass (SeqSuperpose)
void	MakeSign (pstr S, realtype V, realtype &AV)
void	GenTranslation (pstr S, realtype V)
void	GenTransformation (pstr S, realtype V, pstr Axis)
	MakeStreamFunctions (SymOp) SymOps
	DefineClass (SymOp)
	DefineStreamFunctions (SymOp)
	DefineClass (SymOps)
	DefineStreamFunctions (SymOps)
bool	isMetal (cpstr element)
int	getElementNo (cpstr element)
realtype	getMolecWeight (cpstr element)
realtype	getCovalentRadius (cpstr element)
realtype	getVdWaalsRadius (cpstr element)
int	getResidueNo (cpstr resName)
realtype	GetAAHydropathy (cpstr resName)
realtype	GetAACharge (cpstr resName)
realtype	GetAASolvationEnergy (cpstr resName)
int	GetAAPIndex (cpstr resName)
int	GetAASimilarity (cpstr resName1, cpstr resName2)
bool	isSolvent (cpstr resName)
bool	isAminoacid (cpstr resName)
bool	isNucleotide (cpstr resName)
int	isDNARNA (cpstr resName)
bool	isSugar (cpstr resName)
void	Get1LetterCode (cpstr res3name, pstr res1code)
void	Get3LetterCode (cpstr res1name, pstr res3code)
	DefineStructure (AAProperty)
	MakeStreamFunctions (TitleContainer) ObsLine
	MakeStreamFunctions (ObsLine) TitleLine
	MakeStreamFunctions (TitleLine) Caveat
	MakeStreamFunctions (Caveat) Compound
	MakeStreamFunctions (Compound) Source
	MakeStreamFunctions (Source) KeyWords
	MakeStreamFunctions (KeyWords) ExpData
	MakeStreamFunctions (ExpData) MdlType
	MakeStreamFunctions (MdlType) Author
	MakeStreamFunctions (Author) RevData
	MakeStreamFunctions (RevData) Supersede
	MakeStreamFunctions (Supersede) Journal
	MakeStreamFunctions (Journal) Remark
	MakeStreamFunctions (Remark) void getRemarkKey(RPRemark rem
	DefineClass (TitleContainer)
	DefineStreamFunctions (TitleContainer)
	DefineClass (ObsLine)
	DefineStreamFunctions (ObsLine)
	DefineClass (TitleLine)
	DefineStreamFunctions (TitleLine)
	DefineClass (Caveat)
	DefineStreamFunctions (Caveat)
	DefineClass (Compound)
	DefineStreamFunctions (Compound)
	DefineClass (Source)
	DefineStreamFunctions (Source)
	DefineClass (KeyWords)
	DefineStreamFunctions (KeyWords)
	DefineClass (ExpData)
	DefineStreamFunctions (ExpData)
	DefineClass (MdlType)
	DefineStreamFunctions (MdlType)
	DefineClass (Author)
	DefineStreamFunctions (Author)
	DefineClass (RevData)
	DefineStreamFunctions (RevData)
	DefineClass (Supersede)
	DefineStreamFunctions (Supersede)
	DefineClass (Journal)
	DefineStreamFunctions (Journal)
	DefineClass (Remark)
	DefineStreamFunctions (Remark)
	DefineClass (BMApply)
	DefineStreamFunctions (BMApply)
	DefineClass (Biomolecule)
	DefineStreamFunctions (Biomolecule)
	DefineClass (Title)
	DefineStreamFunctions (Title)
void	TestHeader ()
void	TestTitle ()
	MakeStreamFunctions (UDRegister) UDData
	DefineClass (UDRegister)
	DefineStreamFunctions (UDRegister)
	DefineClass (UDData)
	DefineStreamFunctions (UDData)
void	Date9to11 (cpstr Date9, pstr Date11)
void	Date11to9 (cpstr Date11, pstr Date9)
void	Date9toCIF (cpstr Date9, pstr DateCIF)
void	Date11toCIF (cpstr Date11, pstr DateCIF)
void	DateCIFto9 (cpstr DateCIF, pstr Date9)
void	DateCIFto11 (cpstr DateCIF, pstr Date11)
bool	GetInteger (int &N, cpstr S, int M)
bool	GetReal (realtype &R, cpstr S, int M)
bool	GetIntIns (int &N, pstr ins, cpstr S, int M)
void	PutInteger (pstr S, int N, int M)
void	PutRealF (pstr S, realtype R, int M, int L)
ERROR_CODE	CIFGetIntegerD (int &I, mmcif::PLoop Loop, cpstr Tag, int defValue)
ERROR_CODE	CIFGetInteger (int &I, mmcif::PLoop Loop, cpstr Tag, int &Signal)
ERROR_CODE	CIFGetInteger1 (int &I, mmcif::PLoop Loop, cpstr Tag, int nrow)
ERROR_CODE	CIFGetReal (realtype &R, mmcif::PLoop Loop, cpstr Tag, int &Signal)
ERROR_CODE	CIFGetReal1 (realtype &R, mmcif::PLoop Loop, cpstr Tag, int nrow)
ERROR_CODE	CIFGetString (pstr S, mmcif::PLoop Loop, cpstr Tag, int row, int SLen, cpstr DefS)
ERROR_CODE	CIFGetInteger (int &I, mmcif::PStruct Struct, cpstr Tag, bool Remove)
ERROR_CODE	CIFGetReal (realtype &R, mmcif::PStruct Struct, cpstr Tag, bool Remove)
ERROR_CODE	CIFGetString (pstr S, mmcif::PStruct Struct, cpstr Tag, int SLen, cpstr DefS, bool Remove)
void	PutIntIns (pstr S, int N, int M, cpstr ins)
void	Mat4Inverse (mat44 &A, mat44 &AI)
realtype	Mat3Inverse (mat33 &A, mat33 &AI)
void	Mat4Mult (mat44 &A, mat44 &B, mat44 &C)
void	Mat4Div1 (mat44 &A, mat44 &B, mat44 &C)
void	Mat4Div2 (mat44 &A, mat44 &B, mat44 &C)
void	Mat4Init (mat44 &A)
realtype	Mat4RotDet (mat44 &T)
bool	isMat4Unit (mat44 &A, realtype eps, bool rotOnly)
void	Mat3Init (mat33 &A)
void	Mat4Copy (mat44 &A, mat44 &ACopy)
void	Mat3Copy (mat33 &A, mat33 &ACopy)
bool	isMat4Eq (mat44 &A, mat44 &B, realtype eps, bool rotOnly)
void	TransformXYZ (mat44 &T, realtype &X, realtype &Y, realtype &Z)
realtype	TransformX (mat44 &T, realtype X, realtype Y, realtype Z)
realtype	TransformY (mat44 &T, realtype X, realtype Y, realtype Z)
realtype	TransformZ (mat44 &T, realtype X, realtype Y, realtype Z)
cpstr	GetErrorDescription (ERROR_CODE ErrorCode)
	MakeStreamFunctions (ContString) MakeStreamFunctions(ContainerClass) ClassContainer
	MakeStreamFunctions (ClassContainer) AtomPath
	MakeStreamFunctions (AtomPath) QuickSort
void	takeWord (pstr &p, pstr wrd, cpstr ter, int l)
void	ParseAtomID (cpstr ID, AtomName aname, Element elname, AltLoc aloc)
int	ParseResID (cpstr ID, int &sn, InsCode inscode, ResName resname)
int	ParseAtomPath (cpstr ID, int &mdl, ChainID chn, int &sn, InsCode ic, ResName res, AtomName atm, Element elm, AltLoc aloc, PAtomPath DefPath)
int	ParseSelectionPath (cpstr CID, int &iModel, pstr Chains, int &sNum1, InsCode ic1, int &sNum2, InsCode ic2, pstr RNames, pstr ANames, pstr Elements, pstr altLocs)
void	MakeSelectionPath (pstr CID, int iModel, cpstr Chains, int sNum1, const InsCode ic1, int sNum2, const InsCode ic2, cpstr RNames, cpstr ANames, cpstr Elements, cpstr altLocs)
	DefineClass (ContainerClass)
	DefineStreamFunctions (ContainerClass)
	DefineClass (ContString)
	DefineStreamFunctions (ContString)
	DefineClass (ClassContainer)
	DefineStreamFunctions (ClassContainer)
	DefineClass (AtomPath)
	DefineStreamFunctions (AtomPath)
	DefineClass (QuickSort)
Variables
bool	ignoreSegID = false
bool	ignoreElement = false
bool	ignoreCharge = false
bool	ignoreNonCoorPDBErrors = false
bool	ignoreUnmatch = false
const int	ATOM_NoSeqNum = MinInt4
cpstr	CIFCAT_ATOM_SITE = cpstr("_atom_site")
cpstr	CIFCAT_ATOM_SITE_ANISOTROP = cpstr("_atom_site_anisotrop")
cpstr	CIFCAT_ATOM_SITES = cpstr("_atom_sites")
cpstr	CIFCAT_AUDIT_AUTHOR = cpstr("_audit_author")
cpstr	CIFCAT_CELL = cpstr("_cell")
cpstr	CIFCAT_CHEM_COMP = cpstr("_chem_comp")
cpstr	CIFCAT_CITATION = cpstr("_citation")
cpstr	CIFCAT_DATABASE = cpstr("_database")
cpstr	CIFCAT_DATABASE_PDB_CAVEAT = cpstr("_database_pdb_caveat")
cpstr	CIFCAT_DATABASE_PDB_MATRIX = cpstr("_database_pdb_matrix")
cpstr	CIFCAT_DATABASE_PDB_REV = cpstr("_database_pdb_rev")
cpstr	CIFCAT_DATABASE_PDB_TVECT = cpstr("_database_pdb_tvect")
cpstr	CIFCAT_ENTITY = cpstr("_entity")
cpstr	CIFCAT_EXPTL = cpstr("_exptl")
cpstr	CIFCAT_NDB_DATABASE_REMARK = cpstr("_ndb_database_remark")
cpstr	CIFCAT_NDB_NONSTANDARD_LIST = cpstr("_ndb_nonstandard_list")
cpstr	CIFCAT_NDB_POLY_SEQ_SCHEME = cpstr("_ndb_poly_seq_scheme")
cpstr	CIFCAT_PDBX_POLY_SEQ_SCHEME = cpstr("_pdbx_poly_seq_scheme")
cpstr	CIFCAT_SPRSDE = cpstr("_ndb_database_pdb_obs_spr")
cpstr	CIFCAT_STRUCT = cpstr("_struct")
cpstr	CIFCAT_STRUCT_ASYM = cpstr("_struct_asym")
cpstr	CIFCAT_STRUCT_CONF = cpstr("_struct_conf")
cpstr	CIFCAT_STRUCT_CONN = cpstr("_struct_conn")
cpstr	CIFCAT_STRUCT_LINKR = cpstr("_struct_linkr")
cpstr	CIFCAT_STRUCT_KEYWORDS = cpstr("_struct_keywords")
cpstr	CIFCAT_STRUCT_NCS_OPER = cpstr("_struct_ncs_oper")
cpstr	CIFCAT_STRUCT_REF = cpstr("_struct_ref")
cpstr	CIFCAT_STRUCT_REF_SEQ = cpstr("_struct_ref_seq")
cpstr	CIFCAT_STRUCT_REF_SEQ_DIF = cpstr("_struct_ref_seq_dif")
cpstr	CIFCAT_STRUCT_SHEET = cpstr("_struct_sheet")
cpstr	CIFCAT_STRUCT_SHEET_RANGE = cpstr("_struct_sheet_range")
cpstr	CIFCAT_STRUCT_SHEET_ORDER = cpstr("_struct_sheet_order")
cpstr	CIFCAT_STRUCT_SHEET_HBOND = cpstr("_struct_sheet_hbond")
cpstr	CIFCAT_SYMMETRY = cpstr("_symmetry")
cpstr	CIFCAT_OBSLTE = cpstr("_ndb_database_pdb_obs_spr")
cpstr	CIFTAG_ANGLE_ALPHA = cpstr("angle_alpha")
cpstr	CIFTAG_ANGLE_BETA = cpstr("angle_beta")
cpstr	CIFTAG_ANGLE_GAMMA = cpstr("angle_gamma")
cpstr	CIFTAG_ASYM_ID = cpstr("asym_id")
cpstr	CIFTAG_ATOM_TYPE_SYMBOL = cpstr("atom_type_symbol")
cpstr	CIFTAG_AUTH_ASYM_ID = cpstr("auth_asym_id")
cpstr	CIFTAG_AUTH_ATOM_ID = cpstr("auth_atom_id")
cpstr	CIFTAG_AUTH_COMP_ID = cpstr("auth_comp_id")
cpstr	CIFTAG_AUTH_SEQ_ID = cpstr("auth_seq_id")
cpstr	CIFTAG_B_ISO_OR_EQUIV = cpstr("B_iso_or_equiv")
cpstr	CIFTAG_B_ISO_OR_EQUIV_ESD = cpstr("B_iso_or_equiv_esd")
cpstr	CIFTAG_BEG_LABEL_ASYM_ID = cpstr("beg_label_asym_id")
cpstr	CIFTAG_BEG_LABEL_COMP_ID = cpstr("beg_label_comp_id")
cpstr	CIFTAG_BEG_LABEL_SEQ_ID = cpstr("beg_label_seq_id")
cpstr	CIFTAG_CARTN_X = cpstr("cartn_x")
cpstr	CIFTAG_CARTN_X_ESD = cpstr("cartn_x_esd")
cpstr	CIFTAG_CARTN_Y = cpstr("cartn_y")
cpstr	CIFTAG_CARTN_Y_ESD = cpstr("cartn_y_esd")
cpstr	CIFTAG_CARTN_Z = cpstr("cartn_z")
cpstr	CIFTAG_CARTN_Z_ESD = cpstr("cartn_z_esd")
cpstr	CIFTAG_PDBX_FORMAL_CHARGE = cpstr("pdbx_formal_charge")
cpstr	CIFTAG_CODE = cpstr("code")
cpstr	CIFTAG_CODE_NDB = cpstr("code_NDB")
cpstr	CIFTAG_CODE_PDB = cpstr("code_PDB")
cpstr	CIFTAG_CONF_TYPE_ID = cpstr("conf_type_id")
cpstr	CIFTAG_CONN_TYPE_ID = cpstr("conn_type_id")
cpstr	CIFTAG_DATE = cpstr("date")
cpstr	CIFTAG_DATE_ORIGINAL = cpstr("date_original")
cpstr	CIFTAG_DB_ALIGN_BEG = cpstr("db_align_beg")
cpstr	CIFTAG_DB_ALIGN_END = cpstr("db_align_end")
cpstr	CIFTAG_DB_CODE = cpstr("db_code")
cpstr	CIFTAG_DB_MON_ID = cpstr("db_mon_id")
cpstr	CIFTAG_DB_NAME = cpstr("db_name")
cpstr	CIFTAG_DETAILS = cpstr("details")
cpstr	CIFTAG_END_LABEL_ASYM_ID = cpstr("end_label_asym_id")
cpstr	CIFTAG_END_LABEL_COMP_ID = cpstr("end_label_comp_id")
cpstr	CIFTAG_END_LABEL_SEQ_ID = cpstr("end_label_seq_id")
cpstr	CIFTAG_ENTITY_ID = cpstr("entity_id")
cpstr	CIFTAG_ENTRY_ID = cpstr("entry_id")
cpstr	CIFTAG_FORMULA = cpstr("formula")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX11 = cpstr("fract_transf_matrix[1][1]")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX12 = cpstr("fract_transf_matrix[1][2]")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX13 = cpstr("fract_transf_matrix[1][3]")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX21 = cpstr("fract_transf_matrix[2][1]")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX22 = cpstr("fract_transf_matrix[2][2]")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX23 = cpstr("fract_transf_matrix[2][3]")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX31 = cpstr("fract_transf_matrix[3][1]")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX32 = cpstr("fract_transf_matrix[3][2]")
cpstr	CIFTAG_FRACT_TRANSF_MATRIX33 = cpstr("fract_transf_matrix[3][3]")
cpstr	CIFTAG_FRACT_TRANSF_VECTOR1 = cpstr("fract_transf_vector[1]")
cpstr	CIFTAG_FRACT_TRANSF_VECTOR2 = cpstr("fract_transf_vector[2]")
cpstr	CIFTAG_FRACT_TRANSF_VECTOR3 = cpstr("fract_transf_vector[3]")
cpstr	CIFTAG_GROUP_PDB = cpstr("group_PDB" )
cpstr	CIFTAG_ID = cpstr("id")
cpstr	CIFTAG_INS_CODE = cpstr("ins_code")
cpstr	CIFTAG_LABEL_ALT_ID = cpstr("label_alt_id")
cpstr	CIFTAG_LABEL_ATOM_ID = cpstr("label_atom_id")
cpstr	CIFTAG_LABEL_ASYM_ID = cpstr("label_asym_id")
cpstr	CIFTAG_LABEL_COMP_ID = cpstr("label_comp_id")
cpstr	CIFTAG_LABEL_ENTITY_ID = cpstr("label_entity_id")
cpstr	CIFTAG_LABEL_SEQ_ID = cpstr("label_seq_id")
cpstr	CIFTAG_LENGTH_A = cpstr("length_a")
cpstr	CIFTAG_LENGTH_B = cpstr("length_b")
cpstr	CIFTAG_LENGTH_C = cpstr("length_c")
cpstr	CIFTAG_MATRIX11 = cpstr("matrix[1][1]")
cpstr	CIFTAG_MATRIX12 = cpstr("matrix[1][2]")
cpstr	CIFTAG_MATRIX13 = cpstr("matrix[1][3]")
cpstr	CIFTAG_MATRIX21 = cpstr("matrix[2][1]")
cpstr	CIFTAG_MATRIX22 = cpstr("matrix[2][2]")
cpstr	CIFTAG_MATRIX23 = cpstr("matrix[2][3]")
cpstr	CIFTAG_MATRIX31 = cpstr("matrix[3][1]")
cpstr	CIFTAG_MATRIX32 = cpstr("matrix[3][2]")
cpstr	CIFTAG_MATRIX33 = cpstr("matrix[3][3]")
cpstr	CIFTAG_METHOD = cpstr("method")
cpstr	CIFTAG_MOD_TYPE = cpstr("mod_type")
cpstr	CIFTAG_MON_ID = cpstr("mon_id")
cpstr	CIFTAG_NAME = cpstr("name")
cpstr	CIFTAG_NDB_BEG_LABEL_INS_CODE_PDB = cpstr("ndb_beg_label_ins_code_pdb")
cpstr	CIFTAG_NDB_CHAIN_ID = cpstr("ndb_chain_id")
cpstr	CIFTAG_NDB_COMPONENT_NO = cpstr("ndb_component_no")
cpstr	CIFTAG_NDB_DESCRIPTOR = cpstr("ndb_descriptor")
cpstr	CIFTAG_NDB_DB_ACCESSION = cpstr("ndb_db_accession")
cpstr	CIFTAG_NDB_DB_ALIGN_BEG_INS_CODE = cpstr("ndb_db_align_beg_ins_code")
cpstr	CIFTAG_NDB_DB_ALIGN_END_INS_CODE = cpstr("ndb_db_align_end_ins_code")
cpstr	CIFTAG_NDB_END_LABEL_INS_CODE_PDB = cpstr("ndb_end_label_ins_code_pdb")
cpstr	CIFTAG_PDBX_PDB_INS_CODE = cpstr("pdbx_PDB_ins_code")
cpstr	CIFTAG_NDB_HELIX_CLASS_PDB = cpstr("ndb_helix_class_pdb")
cpstr	CIFTAG_NDB_KEYWORDS = cpstr("ndb_keywords")
cpstr	CIFTAG_NDB_LABEL_ALT_ID = cpstr("ndb_label_alt_id")
cpstr	CIFTAG_NDB_LABEL_ATOM_ID = cpstr("ndb_label_atom_id")
cpstr	CIFTAG_NDB_LABEL_ASYM_ID = cpstr("ndb_label_asym_id")
cpstr	CIFTAG_NDB_LABEL_COMP_ID = cpstr("ndb_label_comp_id")
cpstr	CIFTAG_NDB_LABEL_INS_CODE = cpstr("ndb_label_ins_code")
cpstr	CIFTAG_NDB_LABEL_SEQ_NUM = cpstr("ndb_label_seq_num")
cpstr	CIFTAG_NDB_LENGTH = cpstr("ndb_length")
cpstr	CIFTAG_NDB_MODEL = cpstr("ndb_model")
cpstr	CIFTAG_NDB_PDB_CHAIN_ID = cpstr("ndb_pdb_chain_id")
cpstr	CIFTAG_NDB_PDB_ID = cpstr("ndb_pdb_id")
cpstr	CIFTAG_NDB_PDB_ID_CODE = cpstr("ndb_pdb_id_code")
cpstr	CIFTAG_NDB_PDB_INS_CODE = cpstr("ndb_pdb_ins_code")
cpstr	CIFTAG_NDB_PTNR1_LABEL_INS_CODE = cpstr("ndb_ptnr1_label_ins_code")
cpstr	CIFTAG_NDB_PTNR1_STANDARD_COMP_ID = cpstr("ndb_ptnr1_standard_comp_id")
cpstr	CIFTAG_NDB_RANGE_1_BEG_LABEL_COMP_ID = cpstr("ndb_range_1_beg_label_comp_id")
cpstr	CIFTAG_NDB_RANGE_1_BEG_LABEL_ASYM_ID = cpstr("ndb_range_1_beg_label_asym_id")
cpstr	CIFTAG_NDB_RANGE_1_BEG_LABEL_INS_CODE = cpstr("ndb_range_1_beg_label_ins_code")
cpstr	CIFTAG_NDB_RANGE_1_END_LABEL_COMP_ID = cpstr("ndb_range_1_end_label_comp_id")
cpstr	CIFTAG_NDB_RANGE_1_END_LABEL_ASYM_ID = cpstr("ndb_range_1_end_label_asym_id")
cpstr	CIFTAG_NDB_RANGE_1_END_LABEL_INS_CODE = cpstr("ndb_range_1_end_label_ins_code")
cpstr	CIFTAG_NDB_SEQ_ALIGN_BEG = cpstr("ndb_seq_align_beg")
cpstr	CIFTAG_NDB_SEQ_ALIGN_BEG_INS_CODE = cpstr("ndb_seq_align_beg_ins_code")
cpstr	CIFTAG_NDB_SEQ_ALIGN_END = cpstr("ndb_seq_align_end")
cpstr	CIFTAG_NDB_SEQ_ALIGN_END_INS_CODE = cpstr("ndb_seq_align_end_ins_code")
cpstr	CIFTAG_NDB_SEQ_DB_NAME = cpstr("ndb_seq_db_name")
cpstr	CIFTAG_NDB_SEQ_DB_ACCESSION_CODE = cpstr("ndb_seq_db_accession_code")
cpstr	CIFTAG_NDB_SEQ_DB_SEQ_NUM = cpstr("ndb_seq_db_seq_num")
cpstr	CIFTAG_NDB_SYNONYMS = cpstr("ndb_synonyms")
cpstr	CIFTAG_NUM = cpstr("num")
cpstr	CIFTAG_NUMBER_ATOMS_NH = cpstr("number_atoms_nh")
cpstr	CIFTAG_NUMBER_STRANDS = cpstr("number_strands")
cpstr	CIFTAG_OCCUPANCY = cpstr("occupancy")
cpstr	CIFTAG_OCCUPANCY_ESD = cpstr("occupancy_esd")
cpstr	CIFTAG_ORIGX11 = cpstr("origx[1][1]")
cpstr	CIFTAG_ORIGX12 = cpstr("origx[1][2]")
cpstr	CIFTAG_ORIGX13 = cpstr("origx[1][3]")
cpstr	CIFTAG_ORIGX21 = cpstr("origx[2][1]")
cpstr	CIFTAG_ORIGX22 = cpstr("origx[2][2]")
cpstr	CIFTAG_ORIGX23 = cpstr("origx[2][3]")
cpstr	CIFTAG_ORIGX31 = cpstr("origx[3][1]")
cpstr	CIFTAG_ORIGX32 = cpstr("origx[3][2]")
cpstr	CIFTAG_ORIGX33 = cpstr("origx[3][3]")
cpstr	CIFTAG_ORIGX_VECTOR1 = cpstr("origx_vector[1]")
cpstr	CIFTAG_ORIGX_VECTOR2 = cpstr("origx_vector[2]")
cpstr	CIFTAG_ORIGX_VECTOR3 = cpstr("origx_vector[3]")
cpstr	CIFTAG_PDB_ID = cpstr("pdb_id")
cpstr	CIFTAG_PDB_MON_ID = cpstr("pdb_mon_id")
cpstr	CIFTAG_PDB_STRAND_ID = cpstr("pdb_strand_id")
cpstr	CIFTAG_PDBX_DB_ACCESSION = cpstr("pdbx_db_accession")
cpstr	CIFTAG_PDBX_DB_ALIGN_BEG_INS_CODE = cpstr("pdbx_db_align_beg_ins_code")
cpstr	CIFTAG_PDBX_DB_ALIGN_END_INS_CODE = cpstr("pdbx_db_align_end_ins_code")
cpstr	CIFTAG_PDBX_PDB_ID_CODE = cpstr("pdbx_PDB_id_code")
cpstr	CIFTAG_PDBX_PDB_MODEL_NUM = cpstr("pdbx_PDB_model_num")
cpstr	CIFTAG_PDBX_STRAND_ID = cpstr("pdbx_strand_id")
cpstr	CIFTAG_RANGE_1_BEG_LABEL_ATOM_ID = cpstr("range_1_beg_label_atom_id")
cpstr	CIFTAG_RANGE_1_BEG_LABEL_SEQ_ID = cpstr("range_1_beg_label_seq_id")
cpstr	CIFTAG_RANGE_1_END_LABEL_ATOM_ID = cpstr("range_1_end_label_atom_id")
cpstr	CIFTAG_RANGE_1_END_LABEL_SEQ_ID = cpstr("range_1_end_label_seq_id")
cpstr	CIFTAG_RANGE_ID_1 = cpstr("range_id_1")
cpstr	CIFTAG_RANGE_ID_2 = cpstr("range_id_2")
cpstr	CIFTAG_RCSB_RECORD_REVISED_1 = cpstr("rcsb_record_revised_1")
cpstr	CIFTAG_RCSB_RECORD_REVISED_2 = cpstr("rcsb_record_revised_2")
cpstr	CIFTAG_RCSB_RECORD_REVISED_3 = cpstr("rcsb_record_revised_3")
cpstr	CIFTAG_RCSB_RECORD_REVISED_4 = cpstr("rcsb_record_revised_4")
cpstr	CIFTAG_PDBX_SEQ_ALIGN_BEG_INS_CODE = cpstr("pdbx_seq_align_beg_ins_code")
cpstr	CIFTAG_PDBX_SEQ_ALIGN_END_INS_CODE = cpstr("pdbx_seq_align_end_ins_code")
cpstr	CIFTAG_PTNR1_LABEL_ASYM_ID = cpstr("ptnr1_label_asym_id")
cpstr	CIFTAG_PTNR1_LABEL_COMP_ID = cpstr("ptnr1_label_comp_id")
cpstr	CIFTAG_PTNR1_LABEL_SEQ_ID = cpstr("ptnr1_label_seq_id")
cpstr	CIFTAG_REF_ID = cpstr("ref_id")
cpstr	CIFTAG_REPLACES = cpstr("replaces")
cpstr	CIFTAG_REPLACE_PDB_ID = cpstr("replace_pdb_id")
cpstr	CIFTAG_SEGMENT_ID = cpstr("segment_id")
cpstr	CIFTAG_SEQ_ALIGN_BEG = cpstr("seq_align_beg")
cpstr	CIFTAG_SEQ_ALIGN_END = cpstr("seq_align_end")
cpstr	CIFTAG_SEQ_NUM = cpstr("seq_num")
cpstr	CIFTAG_SENSE = cpstr("sense")
cpstr	CIFTAG_SHEET_ID = cpstr("sheet_id")
cpstr	CIFTAG_SOURCE = cpstr("source")
cpstr	CIFTAG_SPACE_GROUP_NAME_H_M = cpstr("space_group_name_H-M")
cpstr	CIFTAG_TEXT = cpstr("text")
cpstr	CIFTAG_TITLE = cpstr("title")
cpstr	CIFTAG_TYPE = cpstr("type")
cpstr	CIFTAG_TYPE_SYMBOL = cpstr("type_symbol")
cpstr	CIFTAG_VECTOR1 = cpstr("vector[1]")
cpstr	CIFTAG_VECTOR2 = cpstr("vector[2]")
cpstr	CIFTAG_VECTOR3 = cpstr("vector[3]")
cpstr	CIFTAG_U11 = cpstr("u[1][1]")
cpstr	CIFTAG_U11_ESD = cpstr("u[1][1]_esd")
cpstr	CIFTAG_U12 = cpstr("u[1][2]")
cpstr	CIFTAG_U12_ESD = cpstr("u[1][2]_esd")
cpstr	CIFTAG_U13 = cpstr("u[1][3]")
cpstr	CIFTAG_U13_ESD = cpstr("u[1][3]_esd")
cpstr	CIFTAG_U22 = cpstr("u[2][2]")
cpstr	CIFTAG_U22_ESD = cpstr("u[2][2]_esd")
cpstr	CIFTAG_U23 = cpstr("u[2][3]")
cpstr	CIFTAG_U23_ESD = cpstr("u[2][3]_esd")
cpstr	CIFTAG_U33 = cpstr("u[3][3]")
cpstr	CIFTAG_U33_ESD = cpstr("u[3][3]_esd")
cpstr	CIFTAG_Z_PDB = cpstr("z_pdb")
cpstr	CIFTAG_CONN_PTNR1_AUTH_ATOM_ID = cpstr("ptnr1_auth_atom_id")
cpstr	CIFTAG_CONN_PDBX_PTNR1_AUTH_ALT_ID = cpstr("pdbx_ptnr1_auth_alt_id")
cpstr	CIFTAG_CONN_PTNR1_AUTH_COMP_ID = cpstr("ptnr1_auth_comp_id")
cpstr	CIFTAG_CONN_PTNR1_AUTH_ASYM_ID = cpstr("ptnr1_auth_asym_id")
cpstr	CIFTAG_CONN_PTNR1_AUTH_SEQ_ID = cpstr("ptnr1_auth_seq_id")
cpstr	CIFTAG_CONN_PDBX_PTNR1_PDB_INS_CODE = cpstr("pdbx_ptnr1_PDB_ins_code")
cpstr	CIFTAG_CONN_DIST = cpstr("link_dist")
cpstr	CIFTAG_CONN_PTNR2_AUTH_ATOM_ID = cpstr("ptnr2_auth_atom_id")
cpstr	CIFTAG_CONN_PDBX_PTNR2_AUTH_ALT_ID = cpstr("pdbx_ptnr2_auth_alt_id")
cpstr	CIFTAG_CONN_PTNR2_AUTH_COMP_ID = cpstr("ptnr2_auth_comp_id")
cpstr	CIFTAG_CONN_PTNR2_AUTH_ASYM_ID = cpstr("ptnr2_auth_asym_id")
cpstr	CIFTAG_CONN_PTNR2_AUTH_SEQ_ID = cpstr("ptnr2_auth_seq_id")
cpstr	CIFTAG_CONN_PDBX_PTNR2_PDB_INS_CODE = cpstr("pdbx_ptnr2_PDB_ins_code")
cpstr	CIFTAG_CONN_PTNR1_SYMMETRY = cpstr("ptnr1_symmetry")
cpstr	CIFTAG_CONN_PTNR2_SYMMETRY = cpstr("ptnr2_symmetry")
cpstr	CIFTAG_CONN_NAME = cpstr("link_name")
const realtype	NO_TORSION = -MaxReal
cpstr	rhombohedral []
cpstr	short_mono []
cpstr	special []
cpstr	OrthCode [6]
const int	ANY_RES = MinInt4
realtype	MachEps
realtype	floatMachEps
realtype	LnMaxReal
realtype	LnMinReal
const realtype	MinReal = 2.2250e-307
const realtype	MaxReal = 1.7976e+308
const realtype	fMinReal = 2.2250e-307
const realtype	fMaxReal = 1.7976e+308
const shortreal	MinShortReal = 1.1755e-38
const shortreal	MaxShortReal = 3.4020e+38
const int	MaxInt = 32767
const int	MinInt = -32768
const word	MaxWord = 65535L
const long int	MaxInt4 = 2147483647L
const long int	MinInt4 = -2147483647
const lword	MaxWord4 = 4294967295UL
const realtype	Pi = 3.141592653589793238462643
const realtype	Eu = 2.718281828459045235360287
const realtype	ln10 = 2.3025850929940456840179915
cpstr const	ElementName [nElementNames]
realtype const	MolecWeight [nElementNames]
realtype const	CovalentRadius [nElementNames]
realtype const	VdWaalsRadius [nElementNames]
realtype const	IonicRadius [nElementNames]
cpstr const	ElementMetal [nElementMetals]
cpstr const	HydAtomName [nHydAtomNames]
cpstr const	ResidueName [nResNames]
char const	ResidueName1 [nResNames]
cpstr const	StdSolventName [nSolventNames]
AAProperty const	AAProperties [nAminoacidNames]
int const	AASimilarity [nAminoacidNames][nAminoacidNames]
cpstr const	NucleotideName [nNucleotideNames]
cpstr const	Res1Code []
const int	nElementNames = 117
const int	nElementMetals = 91
const int	nHydAtomNames = 14
const int	ELEMENT_UNKNOWN = -1
const int	nResNames = 26
const realtype	NAvogadro = 6.02214129e23
const int	nSolventNames = 12
const int	nAminoacidNames = 23
const int	nNucleotideNames = 24
char	CIFErrorLocation [200] = "no error"

Typedef Documentation

typedef char mmdb::AltLoc[20]

alternate location indicator

typedef char mmdb::AtomName[20]

name of the atom

typedef bvector* mmdb::bmatrix

typedef bmatrix* mmdb::bmatrix3

typedef byte* mmdb::bvector

typedef unsigned char mmdb::byte

typedef byte* mmdb::byteptr

typedef char mmdb::ChainID[10]

chain ID

typedef const char* mmdb::cpstr

typedef char mmdb::Date[12]

date DD-MMM-YYYY

typedef char mmdb::DBAcCode[20]

seq.

database accession code

typedef char mmdb::DBIdCode[20]

seq.

database ident-n code

typedef char mmdb::DBName[10]

sequence database name

typedef char mmdb::Element[10]

chemical element name

typedef char mmdb::EnergyType[10]

energy type name

typedef byte mmdb::floatUniBin[5]

typedef char mmdb::HelixID[20]

helix ID

typedef char mmdb::IDCode[16]

ID code of PDB entry.

typedef ivector* mmdb::imatrix

typedef imatrix* mmdb::imatrix3

typedef char mmdb::InsCode[10]

insertion code

typedef byte mmdb::intUniBin[4]

typedef int* mmdb::ivector

typedef char mmdb::LinkRID[20]

Refmac link ID.

typedef lvector* mmdb::lmatrix

typedef lmatrix* mmdb::lmatrix3

typedef byte mmdb::longUniBin[4]

typedef long* mmdb::lvector

typedef lwvector* mmdb::lwmatrix

typedef lwmatrix* mmdb::lwmatrix3

typedef unsigned long mmdb::lword

typedef lword* mmdb::lwvector

typedef vect3 mmdb::mat33[3]

matrix 3x3 of real numbers

typedef vect4 mmdb::mat44[4]

matrix 4x4 of real numbers

typedef mat33 mmdb::mat633[6]

matrix 6x3x3 of real numbers

typedef char mmdb::maxMMDBName[40]

typedef ovector* mmdb::omatrix

typedef omatrix* mmdb::omatrix3

typedef bool* mmdb::ovector

typedef AltLoc* mmdb::PAltLoc

pointer to alt loc indicator

typedef AtomName* mmdb::PAtomName

pointer to atom name

typedef ChainID* mmdb::PChainID

pointer to chain ID

typedef DBAcCode* mmdb::PDBAcCode

pointer to seq.

db acc code

typedef DBIdCode* mmdb::PDBIdCode

pointer to DBIdCode

typedef Element* mmdb::PElement

ptr to chemical element name

typedef EnergyType* mmdb::PEnergyType

pointer to energy type name

typedef IDCode* mmdb::PIDCode

pointer to ID code

typedef mat44* mmdb::pmat44

ptr to matrix 4x4

typedef pmat44* mmdb::ppmat44

ptr to ptr to matrix 4x4

typedef PPBrick* mmdb::PPPBrick

typedef PPMBrick* mmdb::PPPMBrick

typedef PResName* mmdb::PPResName

ptr to vector of residue names

typedef ResName* mmdb::PResName

pointer to residue name

typedef psvector* mmdb::psmatrix

typedef psmatrix* mmdb::psmatrix3

typedef char* mmdb::pstr

typedef pstr* mmdb::psvector

typedef vect3* mmdb::pvect3

ptr to vector 3

typedef double mmdb::realtype

typedef byte mmdb::realUniBin[10]

typedef char mmdb::RecName[7]

name of PDB record

typedef char mmdb::ResName[20]

residue name

typedef mat44& mmdb::rmat44

ref to matrix 4x4

typedef rvector* mmdb::rmatrix

typedef rmatrix* mmdb::rmatrix3

typedef PIDCode& mmdb::RPIDCode

ref.

to pointer to ID code

typedef pmat44& mmdb::rpmat44

ref to ptr to matrix 4x4

typedef pvect3& mmdb::rpvect3

ref to ptr to vector 3

typedef realtype* mmdb::rvector

typedef char mmdb::SegID[20]

segment identifier

typedef char mmdb::SheetID[20]

sheet ID

typedef signed char mmdb::short_int

typedef float mmdb::shortreal

typedef byte mmdb::shortrealUniBin[5]

typedef byte mmdb::shortUniBin[2]

typedef char mmdb::StrandID[20]

strand ID

typedef char mmdb::SymGroup[100]

group of space symmetry

typedef char mmdb::TurnID[20]

turn ID

typedef realtype mmdb::vect3[3]

vector of 3 real numbers

typedef realtype mmdb::vect4[4]

vector of 4 real numbers

typedef wvector* mmdb::wmatrix

typedef wmatrix* mmdb::wmatrix3

typedef unsigned int mmdb::word

typedef unsigned int mmdb::word2

typedef byte mmdb::wordUniBin[4]

typedef word* mmdb::wvector

Enumeration Type Documentation

enum mmdb::ALTLOC_FLAG

Enumerator:

ALF_NoAltCodes
ALF_EmptyAltLoc
ALF_NoEmptyAltLoc
ALF_Mess
ALF_Occupancy

enum mmdb::APATH_FLAG

Enumerator:

APATH_ModelNo
APATH_ChainID
APATH_SeqNum
APATH_InsCode
APATH_ResName
APATH_AtomName
APATH_Element
APATH_AltLoc
APATH_Incomplete
APATH_WC_ModelNo
APATH_WC_ChainID
APATH_WC_SeqNum
APATH_WC_InsCode
APATH_WC_ResName
APATH_WC_AtomName
APATH_WC_Element
APATH_WC_AltLoc

enum mmdb::ASET_FLAG

Enumerator:

ASET_Coordinates
ASET_Occupancy
ASET_tempFactor
ASET_CoordSigma
ASET_OccSigma
ASET_tFacSigma
ASET_Anis_tFac
ASET_Anis_tFSigma
ASET_Charge
ASET_All

enum mmdb::BRICK_STATE

Enumerator:

BRICK_ON_1
BRICK_ON_2
BRICK_READY

enum mmdb::CELL_CHECK

Enumerator:

CCHK_Ok
CCHK_NoCell
CCHK_Error
CCHK_Disagreement
CCHK_NoOrthCode
CCHK_Translations
CCHK_Unchecked

enum mmdb::CELL_SET

Enumerator:

CSET_CellParams1
CSET_CellParams2
CSET_CellParams
CSET_SpaceGroup
CSET_ZValue
CSET_CrystCard
CSET_OrigMatrix1
CSET_OrigMatrix2
CSET_OrigMatrix3
CSET_OrigMatrix
CSET_ScaleMatrix1
CSET_ScaleMatrix2
CSET_ScaleMatrix3
CSET_ScaleMatrix
CSET_Transforms
CSET_DummyCell

enum mmdb::CID_RC

Enumerator:

CID_Ok
CID_NoModel
CID_NoChain
CID_NoResidue
CID_NoAtom
CID_WrongPath

enum mmdb::CIF_ID

Enumerator:

CAT_POLY_SEQ_SCHEME
TAG_CHAIN_ID
TAG_DB_ACCESSION
TAG_DB_ALIGN_BEG
TAG_DB_ALIGN_BEG_INS_CODE
TAG_DB_ALIGN_END
TAG_DB_ALIGN_END_INS_CODE
TAG_ID_CODE
TAG_SEQ_CHAIN_ID
TAG_SEQ_ALIGN_BEG
TAG_SEQ_ALIGN_BEG_INS_CODE
TAG_SEQ_ALIGN_END
TAG_SEQ_ALIGN_END_INS_CODE

enum mmdb::CIF_MODE

Enumerator:

CIF_NDB
CIF_PDBX

enum mmdb::CLASS_ID

Enumerator:

ClassID_Template
ClassID_String
ClassID_ObsLine
ClassID_TitleLine
ClassID_CAVEAT
ClassID_Compound
ClassID_Source
ClassID_ExpData
ClassID_MdlType
ClassID_Author
ClassID_RevData
ClassID_Supersede
ClassID_Journal
ClassID_Remark
ClassID_DBReference
ClassID_SeqAdv
ClassID_ModRes
ClassID_Het
ClassID_NCSMatrix
ClassID_TVect
ClassID_Helix
ClassID_Turn
ClassID_Link
ClassID_LinkR
ClassID_CisPep

enum mmdb::CNSORT_DIR

Enumerator:

CNSORT_OFF
CNSORT_1INC
CNSORT_1DEC
CNSORT_2INC
CNSORT_2DEC
CNSORT_DINC
CNSORT_DDEC

enum mmdb::COPY_MASK

Enumerator:

MMDBFCM_None
MMDBFCM_All
MMDBFCM_Title
MMDBFCM_TitleKeepBM
MMDBFCM_Cryst
MMDBFCM_Coord
MMDBFCM_SecStruct
MMDBFCM_HetInfo
MMDBFCM_Links
MMDBFCM_CisPeps
MMDBFCM_SA
MMDBFCM_SB
MMDBFCM_SC
MMDBFCM_Footnotes
MMDBFCM_ChainAnnot
MMDBFCM_Flags
MMDBFCM_Buffer
MMDBFCM_Top

enum mmdb::ERROR_CODE

Enumerator:

Error_EmptyCIF	used as signal at reading CIF files
Error_NoError
Error_Ok
Error_WrongSection
Error_WrongChainID
Error_WrongEntryID
Error_SEQRES_serNum
Error_SEQRES_numRes
Error_SEQRES_extraRes
Error_NCSM_Unrecognized
Error_NCSM_AlreadySet
Error_NCSM_WrongSerial
Error_NCSM_UnmatchIG
Error_ATOM_Unrecognized
Error_ATOM_AlreadySet
Error_ATOM_NoResidue
Error_ATOM_Unmatch
Error_CantOpenFile
Error_UnrecognizedInteger
Error_WrongModelNo
Error_DuplicatedModel
Error_NoModel
Error_ForeignFile
Error_WrongEdition
Error_NotACIFFile
Error_NoData
Error_NoLoop
Error_NoStruct
Error_UnrecognCIFItems
Error_MissingCIFField
Error_EmptyCIFLoop
Error_EmptyCIFStruct
Error_UnexpEndOfCIF
Error_MissgCIFLoopField
Error_NotACIFStructure
Error_NotACIFLoop
Error_UnrecognizedReal
Error_NoSheetID
Error_WrongSheetID
Error_WrongStrandNo
Error_WrongNumberOfStrands
Error_WrongSheetOrder
Error_HBondInconsistency
Error_EmptyResidueName
Error_DuplicateSeqNum
Error_NoLogicalName
Error_EmptyFile
Error_Unknown
Error_CIF_EmptyRow
Error_GeneralError1

enum mmdb::GSM_RC

Enumerator:

GSM_Ok
GSM_NoSymOps
GSM_NoTransfMatrices
GSM_NoCell

enum mmdb::MMDB_CRYST_FLAG

Enumerator:

CRRDY_NotPrecise
CRRDY_isTranslation
CRRDY_NoOrthCode
CRRDY_Complete
CRRDY_NoTransfMatrices
CRRDY_Unchecked
CRRDY_Ambiguous
CRRDY_NoCell
CRRDY_NoSpaceGroup

enum mmdb::MMDB_FILE_TYPE

Enumerator:

MMDB_FILE_Undefined
MMDB_FILE_PDB
MMDB_FILE_CIF
MMDB_FILE_Binary

enum mmdb::MMDB_READ_FLAG

Enumerator:

MMDBF_AutoSerials
MMDBF_NoCoordRead
MMDBF_SimRWBROOK
MMDBF_PrintCIFWarnings
MMDBF_EnforceSpaces
MMDBF_IgnoreDuplSeqNum
MMDBF_IgnoreSegID
MMDBF_IgnoreElement
MMDBF_IgnoreCharge
MMDBF_IgnoreNonCoorPDBErrors
MMDBF_IgnoreUnmatch
MMDBF_IgnoreBlankLines
MMDBF_IgnoreHash
MMDBF_IgnoreRemarks
MMDBF_AllowDuplChainID
MMDBF_FixSpaceGroup
MMDBF_EnforceAtomNames
MMDBF_EnforceUniqueChainID
MMDBF_DoNotProcessSpaceGroup

enum mmdb::MMDB_VERSION

Enumerator:

MAJOR_VERSION	MMDB major version.
MINOR_VERSION	MMDB minor version.
MICRO_VERSION	MMDB micro version.

enum mmdb::NCSM_SET

Enumerator:

NCSMSET_Matrix1
NCSMSET_Matrix2
NCSMSET_Matrix3
NCSMSET_All

enum mmdb::PDB_CLEAN_FLAG

Enumerator:

PDBCLEAN_ATNAME
PDBCLEAN_TER
PDBCLEAN_CHAIN
PDBCLEAN_CHAIN_STRONG
PDBCLEAN_ALTCODE
PDBCLEAN_ALTCODE_STRONG
PDBCLEAN_SERIAL
PDBCLEAN_SEQNUM
PDBCLEAN_CHAIN_ORDER
PDBCLEAN_CHAIN_ORDER_IX
PDBCLEAN_SOLVENT
PDBCLEAN_INDEX
PDBCLEAN_ELEMENT
PDBCLEAN_ELEMENT_STRONG

enum mmdb::PRINT_KEY

Enumerator:

PRNK_Silent
PRNK_SimRWBROOK

enum mmdb::REVDAT_WARNING

Enumerator:

REVDAT_WARN_MODNUM
REVDAT_WARN_MODTYPE

enum mmdb::SCUTKEY

Enumerator:

SCUTKEY_BEGIN
SCUTKEY_END
SCUTKEY_BEGEND

enum mmdb::SELECTION_KEY

Enumerator:

SKEY_NEW
SKEY_OR
SKEY_AND
SKEY_XOR
SKEY_CLR
SKEY_XAND

enum mmdb::SELECTION_PROPERTY

Enumerator:

SELPROP_Solvent
SELPROP_Aminoacid
SELPROP_Nucleotide
SELPROP_Sugar
SELPROP_ModRes

enum mmdb::SELECTION_TYPE

Enumerator:

STYPE_INVALID
STYPE_UNDEFINED
STYPE_ATOM
STYPE_RESIDUE
STYPE_CHAIN
STYPE_MODEL

enum mmdb::SEQSP_RC

Enumerator:

SEQSP_Ok
SEQSP_IterLimit
SEQSP_SeqThreshold

enum mmdb::SORT_CHAIN_DIR

Enumerator:

SORT_CHAIN_ChainID_Asc
SORT_CHAIN_ChainID_Desc

enum mmdb::SPOSEAT_RC

Enumerator:

SPOSEAT_Ok
SPOSEAT_NoAtoms
SPOSEAT_SVD_Fail

enum mmdb::SSE_FLAG

Enumerator:

SSE_None
SSE_Strand
SSE_Bulge
SSE_3Turn
SSE_4Turn
SSE_5Turn
SSE_Helix

enum mmdb::SSE_RC

Enumerator:

SSERC_Ok
SSERC_noResidues
SSERC_noAminoacids
SSERC_noSSE

enum mmdb::SYMOP_RC

Enumerator:

SYMOP_Ok
SYMOP_NoLibFile
SYMOP_UnknownSpaceGroup
SYMOP_NoSymOps
SYMOP_WrongSyntax
SYMOP_NotAnOperation
SYMOP_ZeroDenominator

enum mmdb::UDD_CMP_RULE

Enumerator:

UDSCR_LT
UDSCR_LE
UDSCR_EQ
UDSCR_NE
UDSCR_GE
UDSCR_GT
UDSCR_LTcase
UDSCR_LEcase
UDSCR_EQcase
UDSCR_NEcase
UDSCR_GEcase
UDSCR_GTcase
UDSCR_LTn
UDSCR_LEn
UDSCR_EQn
UDSCR_NEn
UDSCR_GEn
UDSCR_GTn
UDSCR_LTncase
UDSCR_LEncase
UDSCR_EQncase
UDSCR_NEncase
UDSCR_GEncase
UDSCR_GTncase
UDSCR_Substr
UDSCR_NoSubstr
UDSCR_Substr1
UDSCR_NoSubstr1

enum mmdb::UDD_FLAG

Enumerator:

UDRF_ATOM
UDRF_RESIDUE
UDRF_CHAIN
UDRF_MODEL
UDRF_HIERARCHY
UDRF_MASK

enum mmdb::UDDATA_RC

Enumerator:

UDDATA_Ok
UDDATA_WrongHandle
UDDATA_WrongUDRType
UDDATA_NoData

enum mmdb::UDR_TYPE

Enumerator:

UDR_ATOM
UDR_RESIDUE
UDR_CHAIN
UDR_MODEL
UDR_HIERARCHY

Function Documentation

void mmdb::__modify4 ( )

int mmdb::Abs ( int x ) [inline]

void mmdb::AddStructConfTags ( mmcif::PLoop Loop )

void mmdb::AddStructConnLinkRTags ( mmcif::PLoop Loop )

void mmdb::AddStructConnTags ( mmcif::PLoop Loop )

long mmdb::BinValL ( cpstr S )

pstr mmdb::BinValS	(	long	L,
		pstr	S
	)

realtype mmdb::BondAngle	(	PAtom	A,
		PAtom	B,
		PAtom	C
	)

void mmdb::BSwap	(	byte &	x,
		byte &	y
	)		`[inline]`

ERROR_CODE mmdb::CIFGetInteger	(	int &	I,
		mmcif::PLoop	Loop,
		cpstr	Tag,
		int &	Signal
	)

ERROR_CODE mmdb::CIFGetInteger	(	int &	I,
		mmcif::PStruct	Struct,
		cpstr	Tag,
		bool	Remove
	)

ERROR_CODE mmdb::CIFGetInteger1	(	int &	I,
		mmcif::PLoop	Loop,
		cpstr	Tag,
		int	nrow
	)

ERROR_CODE mmdb::CIFGetIntegerD	(	int &	I,
		mmcif::PLoop	Loop,
		cpstr	Tag,
		int	defValue
	)

ERROR_CODE mmdb::CIFGetReal	(	realtype &	R,
		mmcif::PLoop	Loop,
		cpstr	Tag,
		int &	Signal
	)

ERROR_CODE mmdb::CIFGetReal	(	realtype &	R,
		mmcif::PStruct	Struct,
		cpstr	Tag,
		bool	Remove
	)

ERROR_CODE mmdb::CIFGetReal1	(	realtype &	R,
		mmcif::PLoop	Loop,
		cpstr	Tag,
		int	nrow
	)

ERROR_CODE mmdb::CIFGetString	(	pstr	S,
		mmcif::PLoop	Loop,
		cpstr	Tag,
		int	row,
		int	SLen,
		cpstr	DefS
	)

ERROR_CODE mmdb::CIFGetString	(	pstr	S,
		mmcif::PStruct	Struct,
		cpstr	Tag,
		int	SLen,
		cpstr	DefS,
		bool	Remove
	)

cpstr mmdb::CIFName	(	int	NameID,
		CIF_MODE	Mode
	)

pstr mmdb::CreateConcat	(	pstr &	Dest,
		cpstr	Source1,
		cpstr	Source2,
		cpstr	Source3,
		cpstr	Source4,
		cpstr	Source5
	)

pstr mmdb::CreateConcat	(	pstr &	Dest,
		cpstr	Source1,
		cpstr	Source2,
		cpstr	Source3,
		cpstr	Source4
	)

pstr mmdb::CreateConcat	(	pstr &	Dest,
		cpstr	Source1,
		cpstr	Source2,
		cpstr	Source3
	)

pstr mmdb::CreateConcat	(	pstr &	Dest,
		cpstr	Source1,
		cpstr	Source2
	)

pstr mmdb::CreateConcat	(	pstr &	Dest,
		cpstr	Source
	)

pstr mmdb::CreateCopCat	(	pstr &	Dest,
		cpstr	Source1,
		cpstr	Source2,
		cpstr	Source3,
		cpstr	Source4
	)

pstr mmdb::CreateCopCat	(	pstr &	Dest,
		cpstr	Source1,
		cpstr	Source2,
		cpstr	Source3
	)

pstr mmdb::CreateCopCat	(	pstr &	Dest,
		cpstr	Source1,
		cpstr	Source2
	)

pstr mmdb::CreateCopCat	(	pstr &	Dest,
		cpstr	Source1,
		cpstr	Source2,
		cpstr	Source3,
		cpstr	Source4,
		cpstr	Source5
	)

pstr mmdb::CreateCopy	(	pstr &	Dest,
		cpstr	Source
	)

pstr mmdb::CreateCopy_n	(	pstr &	Dest,
		cpstr	Source,
		int	n
	)

pstr mmdb::CutSpaces	(	pstr	S,
		int	CutKey
	)

void mmdb::Date11to9	(	cpstr	Date11,
		pstr	Date9
	)

void mmdb::Date11toCIF	(	cpstr	Date11,
		pstr	DateCIF
	)

void mmdb::Date9to11	(	cpstr	Date9,
		pstr	Date11
	)

void mmdb::Date9toCIF	(	cpstr	Date9,
		pstr	DateCIF
	)

void mmdb::DateCIFto11	(	cpstr	DateCIF,
		pstr	Date11
	)

void mmdb::DateCIFto9	(	cpstr	DateCIF,
		pstr	Date9
	)

mmdb::DefineClass ( QSortChains )

mmdb::DefineClass ( HetCompound )

mmdb::DefineClass ( SSContainer )

mmdb::DefineClass ( Helix )

mmdb::DefineClass ( Strand )

mmdb::DefineClass ( Sheet )

mmdb::DefineClass ( Sheets )

mmdb::DefineClass ( Turn )

mmdb::DefineClass ( BondManager )

mmdb::DefineClass ( CrystContainer )

mmdb::DefineClass ( HetCompounds )

mmdb::DefineClass ( LinkContainer )

mmdb::DefineClass ( Link )

mmdb::DefineClass ( LinkRContainer )

mmdb::DefineClass ( ModRes )

mmdb::DefineClass ( LinkR )

mmdb::DefineClass ( CisPepContainer )

mmdb::DefineClass ( HetRec )

mmdb::DefineClass ( CisPep )

mmdb::DefineClass ( NCSMatrix )

mmdb::DefineClass ( SortResidues )

mmdb::DefineClass ( Root )

mmdb::DefineClass ( TVect )

mmdb::DefineClass ( Cryst )

mmdb::DefineClass ( SelManager )

mmdb::DefineClass ( ProModel )

mmdb::DefineClass ( SeqSuperpose )

mmdb::DefineClass ( Atom )

mmdb::DefineClass ( SymOp )

mmdb::DefineClass ( SymOps )

mmdb::DefineClass ( Residue )

mmdb::DefineClass ( Chain )

mmdb::DefineClass ( ContactIndex )

mmdb::DefineClass ( Model )

mmdb::DefineClass ( Mask )

mmdb::DefineClass ( TitleContainer )

mmdb::DefineClass ( ObsLine )

mmdb::DefineClass ( TitleLine )

mmdb::DefineClass ( ChainContainer )

mmdb::DefineClass ( Caveat )

mmdb::DefineClass ( Compound )

mmdb::DefineClass ( Source )

mmdb::DefineClass ( KeyWords )

mmdb::DefineClass ( ExpData )

mmdb::DefineClass ( MdlType )

mmdb::DefineClass ( Author )

mmdb::DefineClass ( RevData )

mmdb::DefineClass ( Manager )

mmdb::DefineClass ( Supersede )

mmdb::DefineClass ( Journal )

mmdb::DefineClass ( Remark )

mmdb::DefineClass ( BMApply )

mmdb::DefineClass ( Biomolecule )

mmdb::DefineClass ( Title )

mmdb::DefineClass ( UDRegister )

mmdb::DefineClass ( UDData )

mmdb::DefineClass ( DBReference )

mmdb::DefineClass ( QSortContacts )

mmdb::DefineClass ( ContainerClass )

mmdb::DefineClass ( ContString )

mmdb::DefineClass ( ClassContainer )

mmdb::DefineClass ( AtomPath )

mmdb::DefineClass ( QuickSort )

mmdb::DefineClass ( ContainerChain )

mmdb::DefineClass ( SeqAdv )

mmdb::DefineClass ( MBrick )

mmdb::DefineClass ( Brick )

mmdb::DefineClass ( GenSym )

mmdb::DefineClass ( SeqRes )

mmdb::DefineClass ( MContact )

mmdb::DefineClass ( CoorManager )

mmdb::DefineFactoryFunctions ( Model )

mmdb::DefineFactoryFunctions ( Chain )

mmdb::DefineFactoryFunctions ( Atom )

mmdb::DefineFactoryFunctions ( Residue )

mmdb::DefineStreamFunctions ( ModRes )

mmdb::DefineStreamFunctions ( HetCompound )

mmdb::DefineStreamFunctions ( SSContainer )

mmdb::DefineStreamFunctions ( Helix )

mmdb::DefineStreamFunctions ( Strand )

mmdb::DefineStreamFunctions ( Sheet )

mmdb::DefineStreamFunctions ( Sheets )

mmdb::DefineStreamFunctions ( Turn )

mmdb::DefineStreamFunctions ( HetCompounds )

mmdb::DefineStreamFunctions ( LinkContainer )

mmdb::DefineStreamFunctions ( Link )

mmdb::DefineStreamFunctions ( CrystContainer )

mmdb::DefineStreamFunctions ( LinkRContainer )

mmdb::DefineStreamFunctions ( LinkR )

mmdb::DefineStreamFunctions ( CisPepContainer )

mmdb::DefineStreamFunctions ( HetRec )

mmdb::DefineStreamFunctions ( CisPep )

mmdb::DefineStreamFunctions ( Root )

mmdb::DefineStreamFunctions ( NCSMatrix )

mmdb::DefineStreamFunctions ( TVect )

mmdb::DefineStreamFunctions ( SelManager )

mmdb::DefineStreamFunctions ( Cryst )

mmdb::DefineStreamFunctions ( BondManager )

mmdb::DefineStreamFunctions ( SymOp )

mmdb::DefineStreamFunctions ( Title )

mmdb::DefineStreamFunctions ( SymOps )

mmdb::DefineStreamFunctions ( Journal )

mmdb::DefineStreamFunctions ( BMApply )

mmdb::DefineStreamFunctions ( ProModel )

mmdb::DefineStreamFunctions ( Manager )

mmdb::DefineStreamFunctions ( Mask )

mmdb::DefineStreamFunctions ( ObsLine )

mmdb::DefineStreamFunctions ( TitleContainer )

mmdb::DefineStreamFunctions ( TitleLine )

mmdb::DefineStreamFunctions ( Caveat )

mmdb::DefineStreamFunctions ( Compound )

mmdb::DefineStreamFunctions ( Source )

mmdb::DefineStreamFunctions ( KeyWords )

mmdb::DefineStreamFunctions ( RevData )

mmdb::DefineStreamFunctions ( ExpData )

mmdb::DefineStreamFunctions ( MdlType )

mmdb::DefineStreamFunctions ( Author )

mmdb::DefineStreamFunctions ( Supersede )

mmdb::DefineStreamFunctions ( ChainContainer )

mmdb::DefineStreamFunctions ( Remark )

mmdb::DefineStreamFunctions ( Biomolecule )

mmdb::DefineStreamFunctions ( UDRegister )

mmdb::DefineStreamFunctions ( UDData )

mmdb::DefineStreamFunctions ( ContainerChain )

mmdb::DefineStreamFunctions ( ContainerClass )

mmdb::DefineStreamFunctions ( ContString )

mmdb::DefineStreamFunctions ( DBReference )

mmdb::DefineStreamFunctions ( AtomPath )

mmdb::DefineStreamFunctions ( ClassContainer )

mmdb::DefineStreamFunctions ( SeqAdv )

mmdb::DefineStreamFunctions ( GenSym )

mmdb::DefineStreamFunctions ( SeqRes )

mmdb::DefineStreamFunctions ( CoorManager )

mmdb::DefineStructure ( AtomStat )

mmdb::DefineStructure ( AAProperty )

mmdb::DefineStructure ( AtomBond )

mmdb::DefineStructure ( AtomBondI )

mmdb::DefineStructure ( Contact )

void mmdb::DeleteMContacts	(	PPMContact &	mcontact,
		int	nContacts
	)

pstr mmdb::DelSpaces	(	pstr	S,
		char	c
	)

pstr mmdb::EnforceSpaces ( pstr S )

void mmdb::EulerRotation	(	PPAtom	A,
		int	nA,
		realtype	alpha,
		realtype	beta,
		realtype	gamma,
		realtype	x0,
		realtype	y0,
		realtype	z0
	)

realtype mmdb::Exp ( realtype X )

pstr mmdb::FirstOccurence	(	cpstr	S,
		char	c
	)

pstr mmdb::FirstOccurence	(	cpstr	S,
		int	Slen,
		cpstr	Q,
		int	Qlen
	)

void mmdb::float2UniBin	(	realtype	R,
		floatUniBin	fUB
	)

realtype mmdb::floatMachinEps ( )

realtype mmdb::frac ( realtype R )

void mmdb::FreeMatrix3Memory	(	omatrix3 &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

void mmdb::FreeMatrix3Memory	(	lmatrix3 &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

void mmdb::FreeMatrix3Memory	(	lwmatrix3 &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

void mmdb::FreeMatrix3Memory	(	psmatrix3 &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

void mmdb::FreeMatrix3Memory	(	rmatrix3 &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

void mmdb::FreeMatrix3Memory	(	imatrix3 &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

void mmdb::FreeMatrix3Memory	(	wmatrix3 &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

void mmdb::FreeMatrix3Memory	(	bmatrix3 &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

void mmdb::FreeMatrixMemory	(	imatrix &	A,
		word	N,
		word	ShiftN,
		word	ShiftM
	)

void mmdb::FreeMatrixMemory	(	rmatrix &	A,
		word	N,
		word	ShiftN,
		word	ShiftM
	)

void mmdb::FreeMatrixMemory	(	wmatrix &	W,
		word	N,
		word	ShiftN,
		word	ShiftM
	)

void mmdb::FreeMatrixMemory	(	bmatrix &	B,
		word	N,
		word	ShiftN,
		word	ShiftM
	)

void mmdb::FreeMatrixMemory	(	omatrix &	O,
		word	N,
		word	ShiftN,
		word	ShiftM
	)

void mmdb::FreeMatrixMemory	(	lmatrix &	L,
		word	N,
		word	ShiftN,
		word	ShiftM
	)

void mmdb::FreeMatrixMemory	(	lwmatrix &	L,
		word	N,
		word	ShiftN,
		word	ShiftM
	)

void mmdb::FreeMatrixMemory	(	psmatrix &	P,
		word	N,
		word	ShiftN,
		word	ShiftM
	)

void mmdb::FreeVectorMemory	(	ivector &	I,
		word	Shift
	)

void mmdb::FreeVectorMemory	(	rvector &	V,
		word	Shift
	)

void mmdb::FreeVectorMemory	(	wvector &	W,
		word	Shift
	)

void mmdb::FreeVectorMemory	(	bvector &	B,
		word	Shift
	)

void mmdb::FreeVectorMemory	(	ovector &	O,
		word	Shift
	)

void mmdb::FreeVectorMemory	(	lvector &	L,
		word	Shift
	)

void mmdb::FreeVectorMemory	(	lwvector &	L,
		word	Shift
	)

void mmdb::FreeVectorMemory	(	psvector &	P,
		word	Shift
	)

realtype mmdb::fsign	(	const realtype	x1,
		const realtype	x2
	)		`[inline]`

void mmdb::GenTransformation	(	pstr	S,
		realtype	V,
		pstr	Axis
	)

void mmdb::GenTranslation	(	pstr	S,
		realtype	V
	)

void mmdb::Get1LetterCode	(	cpstr	res3name,
		pstr	res1code
	)

void mmdb::Get3LetterCode	(	cpstr	res1name,
		pstr	res3code
	)

realtype mmdb::GetAACharge ( cpstr resName )

realtype mmdb::GetAAHydropathy ( cpstr resName )

int mmdb::GetAAPIndex ( cpstr resName )

int mmdb::GetAASimilarity	(	cpstr	resName1,
		cpstr	resName2
	)

realtype mmdb::GetAASolvationEnergy ( cpstr resName )

realtype mmdb::getCovalentRadius ( cpstr element )

int mmdb::getElementNo ( cpstr element )

cpstr mmdb::GetErrorDescription ( ERROR_CODE ErrorCode )

void mmdb::GetEulerRotMatrix	(	mat33 &	erm,
		realtype	alpha,
		realtype	beta,
		realtype	gamma
	)

void mmdb::GetEulerTMatrix	(	mat44 &	erm,
		realtype	alpha,
		realtype	beta,
		realtype	gamma,
		realtype	x0,
		realtype	y0,
		realtype	z0
	)

bool mmdb::GetInteger	(	int &	N,
		cpstr	S,
		int	M
	)

bool mmdb::GetIntIns	(	int &	N,
		pstr	ins,
		cpstr	S,
		int	M
	)

void mmdb::GetMassCenter	(	PPAtom	A,
		int	nA,
		realtype &	xmc,
		realtype &	ymc,
		realtype &	zmc
	)

bool mmdb::GetMatrix3Memory	(	rmatrix3 &	A,
		word	N,
		word	M,
		word	K,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

bool mmdb::GetMatrix3Memory	(	imatrix3 &	A,
		word	N,
		word	M,
		word	K,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

bool mmdb::GetMatrix3Memory	(	wmatrix3 &	A,
		word	N,
		word	M,
		word	K,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

bool mmdb::GetMatrix3Memory	(	bmatrix3 &	A,
		word	N,
		word	M,
		word	K,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

bool mmdb::GetMatrix3Memory	(	omatrix3 &	A,
		word	N,
		word	M,
		word	K,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

bool mmdb::GetMatrix3Memory	(	lmatrix3 &	A,
		word	N,
		word	M,
		word	K,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

bool mmdb::GetMatrix3Memory	(	lwmatrix3 &	A,
		word	N,
		word	M,
		word	K,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

bool mmdb::GetMatrix3Memory	(	psmatrix3 &	A,
		word	N,
		word	M,
		word	K,
		word	ShiftN,
		word	ShiftM,
		word	ShiftK
	)

bool mmdb::GetMatrixMemory	(	rmatrix &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM
	)

bool mmdb::GetMatrixMemory	(	imatrix &	A,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM
	)

bool mmdb::GetMatrixMemory	(	wmatrix &	W,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM
	)

bool mmdb::GetMatrixMemory	(	bmatrix &	B,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM
	)

bool mmdb::GetMatrixMemory	(	lmatrix &	L,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM
	)

bool mmdb::GetMatrixMemory	(	omatrix &	O,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM
	)

bool mmdb::GetMatrixMemory	(	lwmatrix &	L,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM
	)

bool mmdb::GetMatrixMemory	(	psmatrix &	P,
		word	N,
		word	M,
		word	ShiftN,
		word	ShiftM
	)

realtype mmdb::getMolecWeight ( cpstr element )

cpstr mmdb::getOrthCodeName ( int NCode )

realtype mmdb::getPhi ( PPAtom A )

realtype mmdb::getPsi ( PPAtom A )

bool mmdb::GetReal	(	realtype &	R,
		cpstr	S,
		int	M
	)

int mmdb::getResidueNo ( cpstr resName )

void mmdb::GetRotParameters	(	mat33 &	vrm,
		realtype &	alpha,
		realtype &	vx,
		realtype &	vy,
		realtype &	vz
	)

void mmdb::GetString	(	pstr	L,
		cpstr	S,
		int	M
	)

void mmdb::GetStrTer	(	pstr	L,
		cpstr	S,
		int	n,
		int	LMax,
		int	SMax
	)

void mmdb::GetStrTerWin32File	(	pstr	L,
		cpstr	S,
		int	n,
		int	LMax,
		int	SMax
	)

realtype mmdb::getVdWaalsRadius ( cpstr element )

void mmdb::GetVecRotMatrix	(	mat33 &	vrm,
		realtype	alpha,
		realtype	vx,
		realtype	vy,
		realtype	vz
	)

void mmdb::GetVecTMatrix	(	mat44 &	vrm,
		realtype	alpha,
		realtype	vx,
		realtype	vy,
		realtype	vz,
		realtype	x0,
		realtype	y0,
		realtype	z0
	)

bool mmdb::GetVectorMemory	(	rvector &	V,
		word	N,
		word	Shift
	)

bool mmdb::GetVectorMemory	(	ivector &	I,
		word	N,
		word	Shift
	)

bool mmdb::GetVectorMemory	(	bvector &	B,
		word	N,
		word	Shift
	)

bool mmdb::GetVectorMemory	(	ovector &	O,
		word	N,
		word	Shift
	)

bool mmdb::GetVectorMemory	(	psvector &	P,
		word	N,
		word	Shift
	)

bool mmdb::GetVectorMemory	(	lwvector &	L,
		word	N,
		word	Shift
	)

bool mmdb::GetVectorMemory	(	lvector &	L,
		word	N,
		word	Shift
	)

bool mmdb::GetVectorMemory	(	wvector &	W,
		word	N,
		word	Shift
	)

long mmdb::HexValL ( cpstr S )

int mmdb::ifloor ( realtype X ) [inline]

int mmdb::IMax	(	const int	x1,
		const int	x2
	)		`[inline]`

int mmdb::IMin	(	const int	x1,
		const int	x2
	)		`[inline]`

int mmdb::indexOf	(	cpstr	S,
		char	c
	)

int mmdb::indexOf	(	cpstr	S,
		int	Slen,
		cpstr	Q,
		int	Qlen
	)

bool mmdb::InitFPowers ( )

bool mmdb::InitMatType ( )

void mmdb::int2UniBin	(	int	I,
		intUniBin	iUB
	)

bool mmdb::is_new_float_unibin ( )

bool mmdb::isAminoacid ( cpstr resName )

int mmdb::isDNARNA ( cpstr resName )

bool mmdb::isMat4Eq	(	mat44 &	A,
		mat44 &	B,
		realtype	eps,
		bool	rotOnly
	)

bool mmdb::isMat4Unit	(	mat44 &	A,
		realtype	eps,
		bool	rotOnly
	)

bool mmdb::isMetal ( cpstr element )

int mmdb::isMMDBBIN	(	cpstr	FName,
		io::GZ_MODE	gzipMode = `io::GZM_CHECK`
	)

int mmdb::isMMDBBIN ( io::RFile f )

bool mmdb::isNucleotide ( cpstr resName )

int mmdb::isPDB	(	cpstr	FName,
		io::GZ_MODE	gzipMode = `io::GZM_CHECK`,
		bool	IgnoreBlankLines = `false`
	)

int mmdb::isPDB	(	io::RFile	f,
		bool	IgnoreBlankLines = `false`
	)

bool mmdb::isSolvent ( cpstr resName )

bool mmdb::isSugar ( cpstr resName )

void mmdb::ISwap	(	int &	x,
		int &	y
	)		`[inline]`

pstr mmdb::LastOccurence	(	cpstr	S,
		char	c
	)

long mmdb::LMax	(	const long	x1,
		const long	x2
	)		`[inline]`

long mmdb::LMin	(	const long	x1,
		const long	x2
	)		`[inline]`

void mmdb::long2UniBin	(	long	L,
		longUniBin	lUB
	)

pstr mmdb::LowerCase ( pstr s )

void mmdb::LSwap	(	long &	x,
		long &	y
	)		`[inline]`

realtype mmdb::MachinEps ( )

void mmdb::makeAAString	(	pstr &	S,
		PPAtom	C,
		int	nat
	)

mmdb::MakeFactoryFunctions ( Atom )

pstr mmdb::MakeList ( cpstr S )

void mmdb::MakeSelectionPath	(	pstr	CID,
		int	iModel,
		cpstr	Chains,
		int	sNum1,
		const InsCode	ic1,
		int	sNum2,
		const InsCode	ic2,
		cpstr	RNames,
		cpstr	ANames,
		cpstr	Elements,
		cpstr	altLocs
	)

void mmdb::MakeSign	(	pstr	S,
		realtype	V,
		realtype &	AV
	)

mmdb::MakeStreamFunctions ( TVect )

mmdb::MakeStreamFunctions ( CrystContainer )

mmdb::MakeStreamFunctions ( Caveat )

mmdb::MakeStreamFunctions ( NCSMatrix )

mmdb::MakeStreamFunctions ( ModRes )

mmdb::MakeStreamFunctions ( CisPep )

mmdb::MakeStreamFunctions ( Cryst )

mmdb::MakeStreamFunctions ( HetRec )

mmdb::MakeStreamFunctions ( ChainContainer )

mmdb::MakeStreamFunctions ( ProModel )

mmdb::MakeStreamFunctions ( Author )

mmdb::MakeStreamFunctions ( Root )

mmdb::MakeStreamFunctions ( GenSym )

mmdb::MakeStreamFunctions ( SymOp )

mmdb::MakeStreamFunctions ( Source )

mmdb::MakeStreamFunctions ( CisPepContainer )

mmdb::MakeStreamFunctions ( RevData )

mmdb::MakeStreamFunctions ( LinkR )

mmdb::MakeStreamFunctions ( LinkRContainer )

mmdb::MakeStreamFunctions ( LinkContainer )

mmdb::MakeStreamFunctions ( TitleContainer )

mmdb::MakeStreamFunctions ( TitleLine )

mmdb::MakeStreamFunctions ( Helix )

mmdb::MakeStreamFunctions ( Compound )

mmdb::MakeStreamFunctions ( KeyWords )

mmdb::MakeStreamFunctions ( MdlType )

mmdb::MakeStreamFunctions ( Journal )

mmdb::MakeStreamFunctions ( SSContainer )

mmdb::MakeStreamFunctions ( ObsLine )

mmdb::MakeStreamFunctions ( Sheet )

mmdb::MakeStreamFunctions ( ContainerChain )

mmdb::MakeStreamFunctions ( AtomPath )

mmdb::MakeStreamFunctions ( CoorManager )

mmdb::MakeStreamFunctions ( Turn )

mmdb::MakeStreamFunctions ( DBReference )

mmdb::MakeStreamFunctions ( ContString )

mmdb::MakeStreamFunctions ( Remark )

mmdb::MakeStreamFunctions ( UDRegister )

mmdb::MakeStreamFunctions ( SeqAdv )

mmdb::MakeStreamFunctions ( Strand )

mmdb::MakeStreamFunctions ( Supersede )

mmdb::MakeStreamFunctions ( SeqRes )

mmdb::MakeStreamFunctions ( HetCompound )

mmdb::MakeStreamFunctions ( HetCompounds )

mmdb::MakeStreamFunctions ( ClassContainer )

mmdb::MakeStreamFunctions ( ExpData )

mmdb::MakeStreamFunctions ( Sheets )

mmdb::MakeStreamFunctions ( Link )

void mmdb::Mat3Copy	(	mat33 &	A,
		mat33 &	ACopy
	)

void mmdb::Mat3Init ( mat33 & A )

realtype mmdb::Mat3Inverse	(	mat33 &	A,
		mat33 &	AI
	)

void mmdb::Mat4Copy	(	mat44 &	A,
		mat44 &	ACopy
	)

void mmdb::Mat4Div1	(	mat44 &	A,
		mat44 &	B,
		mat44 &	C
	)

void mmdb::Mat4Div2	(	mat44 &	A,
		mat44 &	B,
		mat44 &	C
	)

void mmdb::Mat4Init ( mat44 & A )

void mmdb::Mat4Inverse	(	mat44 &	A,
		mat44 &	AI
	)

void mmdb::Mat4Mult	(	mat44 &	A,
		mat44 &	B,
		mat44 &	C
	)

realtype mmdb::Mat4RotDet ( mat44 & T )

bool mmdb::MatchCharge	(	pstr	L,
		PAtom	atom
	)

bool mmdb::MatchName	(	pstr	L,
		pstr	N
	)

void mmdb::mem_read	(	short &	I,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read	(	pstr	L,
		int	len,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read	(	long &	I,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read	(	bool &	B,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read	(	pstr &	L,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read	(	realtype &	R,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read	(	word &	W,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read	(	int &	I,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read	(	shortreal &	R,
		cpstr	S,
		int &	l
	)

void mmdb::mem_read_byte	(	byte &	B,
		cpstr	S,
		int &	l
	)

void mmdb::mem_write	(	pstr	L,
		pstr	S,
		int &	l
	)

void mmdb::mem_write	(	bool	B,
		pstr	S,
		int &	l
	)

void mmdb::mem_write	(	realtype	R,
		pstr	S,
		int &	l
	)

void mmdb::mem_write	(	short	I,
		pstr	S,
		int &	l
	)

void mmdb::mem_write	(	pstr	L,
		int	len,
		pstr	S,
		int &	l
	)

void mmdb::mem_write	(	long	I,
		pstr	S,
		int &	l
	)

void mmdb::mem_write	(	word	W,
		pstr	S,
		int &	l
	)

void mmdb::mem_write	(	shortreal	R,
		pstr	S,
		int &	l
	)

void mmdb::mem_write	(	int	I,
		pstr	S,
		int &	l
	)

void mmdb::mem_write_byte	(	byte	B,
		pstr	S,
		int &	l
	)

long mmdb::mod	(	long	x,
		long	y
	)

int mmdb::mround ( realtype X ) [inline]

long mmdb::OctValL ( cpstr S )

bool mmdb::Odd ( int i )

void mmdb::OSwap	(	bool &	x,
		bool &	y
	)		`[inline]`

void mmdb::PadSpaces	(	pstr	S,
		int	len
	)

pstr mmdb::ParamStr	(	pstr	D,
		cpstr	S,
		realtype	V,
		int	M,
		cpstr	S1,
		realtype	V2,
		int	M2,
		cpstr	S2
	)

pstr mmdb::ParamStr	(	pstr	D,
		cpstr	S,
		realtype	V,
		int	M,
		cpstr	S1
	)

void mmdb::ParseAtomID	(	cpstr	ID,
		AtomName	aname,
		Element	elname,
		AltLoc	aloc
	)

int mmdb::ParseAtomPath	(	cpstr	ID,
		int &	mdl,
		ChainID	chn,
		int &	sn,
		InsCode	ic,
		ResName	res,
		AtomName	atm,
		Element	elm,
		AltLoc	aloc,
		PAtomPath	DefPath
	)

int mmdb::ParseResID	(	cpstr	ID,
		int &	sn,
		InsCode	inscode,
		ResName	resname
	)

int mmdb::ParseSelectionPath	(	cpstr	CID,
		int &	iModel,
		pstr	Chains,
		int &	sNum1,
		InsCode	ic1,
		int &	sNum2,
		InsCode	ic2,
		pstr	RNames,
		pstr	ANames,
		pstr	Elements,
		pstr	altLocs
	)

realtype mmdb::Pow	(	realtype	X,
		int	y
	)

realtype mmdb::Pow1	(	realtype	X,
		realtype	Y
	)

void mmdb::PutInteger	(	pstr	S,
		int	N,
		int	M
	)

void mmdb::PutIntIns	(	pstr	S,
		int	N,
		int	M,
		cpstr	ins
	)

void mmdb::PutRealF	(	pstr	S,
		realtype	R,
		int	M,
		int	L
	)

void mmdb::real2UniBin	(	realtype	R,
		realUniBin	rUB
	)

realtype mmdb::RMax	(	const realtype	x1,
		const realtype	x2
	)		`[inline]`

realtype mmdb::RMin	(	const realtype	x1,
		const realtype	x2
	)		`[inline]`

void mmdb::RSwap	(	realtype &	x,
		realtype &	y
	)		`[inline]`

bool mmdb::selSUDD	(	cpstr	sudd,
		cpstr	selStr,
		int	cmpRule,
		int	ssLen
	)

void mmdb::set_new_float_unibin ( )

This call will produce correct floats in universal binaries but make them incompatible with old files. Without this call, float read/write will result in error after 6th digit. UniBin read/write of other types (realtype, shortreal, int etc) is not affected by this call, and to the best of knowledge is correct (no loss of precision).

void mmdb::set_old_float_unibin ( )

void mmdb::short2UniBin	(	short	S,
		shortUniBin	sUB
	)

void mmdb::shortreal2UniBin	(	shortreal	R,
		shortrealUniBin	srUB
	)

void mmdb::SortContacts	(	PContact	contact,
		int	ncontacts,
		CNSORT_DIR	sortmode
	)

pstr mmdb::strcat_des	(	pstr	d,
		cpstr	s
	)

pstr mmdb::strcpy_cs	(	pstr	d,
		cpstr	s
	)

pstr mmdb::strcpy_css	(	pstr	d,
		cpstr	s
	)

pstr mmdb::strcpy_des	(	pstr	d,
		cpstr	s
	)

void mmdb::strcpy_n	(	pstr	d,
		cpstr	s,
		int	n
	)

pstr mmdb::strcpy_n0	(	pstr	d,
		cpstr	s,
		int	n
	)

void mmdb::strcpy_n1	(	pstr	d,
		cpstr	s,
		int	n
	)

pstr mmdb::strcpy_ncs	(	pstr	d,
		cpstr	s,
		int	n
	)

pstr mmdb::strcpy_ncss	(	pstr	d,
		cpstr	s,
		int	n
	)

void mmdb::strcpy_nr	(	pstr	d,
		cpstr	s,
		int	n
	)

void mmdb::strcpy_ns	(	pstr	d,
		cpstr	s,
		int	n
	)

int mmdb::strlen_des ( cpstr s )

int mmdb::SuperposeAtoms	(	mat44 &	T,
		PPAtom	A1,
		int	nA,
		PPAtom	A2,
		ivector	C
	)

int mmdb::TakeChainID	(	pstr &	p,
		pstr	chainID
	)

int mmdb::TakeResID	(	pstr &	p,
		int &	seqNum,
		pstr	inscode
	)

void mmdb::takeWord	(	pstr &	p,
		pstr	wrd,
		cpstr	ter,
		int	l
	)

void mmdb::TestChain ( )

void mmdb::TestHeader ( )

void mmdb::TestTitle ( )

realtype mmdb::TransformX	(	mat44 &	T,
		realtype	X,
		realtype	Y,
		realtype	Z
	)

void mmdb::TransformXYZ	(	mat44 &	T,
		realtype &	X,
		realtype &	Y,
		realtype &	Z
	)

realtype mmdb::TransformY	(	mat44 &	T,
		realtype	X,
		realtype	Y,
		realtype	Z
	)

realtype mmdb::TransformZ	(	mat44 &	T,
		realtype	X,
		realtype	Y,
		realtype	Z
	)

void mmdb::UniBin2float	(	floatUniBin	fUB,
		realtype &	R
	)

void mmdb::UniBin2int	(	intUniBin	iUB,
		int &	I
	)

void mmdb::UniBin2long	(	longUniBin	lUB,
		long &	L
	)

void mmdb::UniBin2real	(	realUniBin	rUB,
		realtype &	R
	)

void mmdb::UniBin2short	(	shortUniBin	sUB,
		short &	S
	)

void mmdb::UniBin2shortreal	(	shortrealUniBin	srUB,
		shortreal &	R
	)

void mmdb::UniBin2word	(	wordUniBin	wUB,
		word &	W
	)

pstr mmdb::UpperCase ( pstr s )

void mmdb::VectorRotation	(	PPAtom	A,
		int	nA,
		realtype	alpha,
		realtype	vx,
		realtype	vy,
		realtype	vz,
		realtype	x0,
		realtype	y0,
		realtype	z0
	)

word mmdb::WMax	(	const word	x1,
		const word	x2
	)		`[inline]`

word mmdb::WMin	(	const word	x1,
		const word	x2
	)		`[inline]`

void mmdb::word2UniBin	(	word	W,
		wordUniBin	wUB
	)

void mmdb::WSwap	(	word &	x,
		word &	y
	)		`[inline]`

Variable Documentation

AAProperty const mmdb::AAProperties

Initial value:

 {
    { "ALA",  1.8,  0.0,  0.42 },
    { "ARG", -4.5,  1.0, -1.37 },
    { "ASN", -3.5,  0.0, -0.82 },
    { "ASP", -3.5, -1.0, -1.05 },
    { "ASX", -3.5, -0.5, -1.05 },  
    { "CYS",  2.5,  0.0,  1.34 },
    { "CYH",  2.5,  0.0,  1.34 },  
    { "GLN", -3.5,  0.0, -0.30 },
    { "GLU", -3.5, -1.0, -0.87 },
    { "GLX", -3.5, -0.5,  0.0  },  
    { "GLY", -0.4,  0.0,  0.0  },
    { "HIS", -3.2,  0.0,  0.18 },
    { "ILE",  4.5,  0.0,  2.46 },
    { "LEU",  3.8,  0.0,  2.32 },
    { "LYS", -3.9,  1.0, -1.35 },
    { "MET",  1.9,  0.0,  1.68 },
    { "PHE",  2.8,  0.0,  2.44 },
    { "PRO", -1.6,  0.0,  0.98 },
    { "SER", -0.8,  0.0, -0.05 },
    { "THR", -0.7,  0.0,  0.35 },
    { "TRP", -0.9,  0.0,  3.07 },
    { "TYR", -1.3,  0.0,  1.31 },
    { "VAL",  4.2,  0.0,  1.66 }
  }

int const mmdb::AASimilarity

Initial value:

 {
  
  
  
    { 5,0,0,0,0,0,0,0,0,2,2,0,2,2,0,2,2,2,1,1,2,2,2 },  
    { 0,5,2,2,2,0,0,2,2,0,0,2,0,0,4,0,0,0,0,0,0,0,0 },  
    { 0,2,5,3,5,0,0,3,3,0,0,0,0,0,2,0,0,0,0,0,0,0,0 },  
    { 0,2,3,5,5,0,0,3,3,0,0,0,0,0,2,0,0,0,0,0,0,0,0 },  
    { 0,2,5,5,5,0,0,3,3,0,0,0,0,0,2,0,0,0,0,0,0,0,0 },  
    { 0,0,0,0,0,5,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 },  
    { 0,0,0,0,0,4,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 },  
    { 0,2,3,3,3,0,0,5,3,0,0,0,0,0,2,0,0,0,0,0,0,0,0 },  
    { 0,2,3,3,3,0,0,3,5,0,0,0,0,0,2,0,0,0,0,0,0,0,0 },  
    { 2,0,0,0,0,0,0,0,0,5,5,0,1,1,0,1,1,2,0,0,1,1,1 },  
    { 2,0,0,0,0,0,0,0,0,5,5,0,1,1,0,1,1,2,0,0,1,1,1 },  
    { 0,2,0,0,0,0,0,0,0,0,0,5,1,1,2,2,2,0,1,1,2,2,1 },  
    { 2,0,0,0,0,0,0,0,0,1,1,1,5,4,0,4,4,0,0,0,4,4,4 },  
    { 2,0,0,0,0,0,0,0,0,1,1,1,4,5,0,4,4,0,0,0,4,4,4 },  
    { 0,4,2,2,2,0,0,2,2,0,0,2,0,0,5,0,0,0,0,0,0,0,0 },  
    { 2,0,0,0,0,0,0,0,0,1,1,2,4,4,0,5,4,0,0,0,4,4,4 },  
    { 2,0,0,0,0,0,0,0,0,1,1,2,4,4,0,4,5,0,0,0,5,5,4 },  
    { 2,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,5,0,0,0,0,0 },  
    { 1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,5,3,0,0,0 },  
    { 1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,3,5,0,0,0 },  
    { 2,0,0,0,0,0,0,0,0,1,1,2,4,4,0,4,5,0,0,0,5,5,4 },  
    { 2,0,0,0,0,0,0,0,0,1,1,2,4,4,0,4,5,0,0,0,5,5,4 },  
    { 2,0,0,0,0,0,0,0,0,1,1,1,4,4,0,4,4,0,0,0,4,4,5 },  
  }

const int mmdb::ANY_RES = MinInt4

const int mmdb::ATOM_NoSeqNum = MinInt4

cpstr mmdb::CIFCAT_ATOM_SITE = cpstr("_atom_site")

cpstr mmdb::CIFCAT_ATOM_SITE_ANISOTROP = cpstr("_atom_site_anisotrop")

cpstr mmdb::CIFCAT_ATOM_SITES = cpstr("_atom_sites")

cpstr mmdb::CIFCAT_AUDIT_AUTHOR = cpstr("_audit_author")

cpstr mmdb::CIFCAT_CELL = cpstr("_cell")

cpstr mmdb::CIFCAT_CHEM_COMP = cpstr("_chem_comp")

cpstr mmdb::CIFCAT_CITATION = cpstr("_citation")

cpstr mmdb::CIFCAT_DATABASE = cpstr("_database")

cpstr mmdb::CIFCAT_DATABASE_PDB_CAVEAT = cpstr("_database_pdb_caveat")

cpstr mmdb::CIFCAT_DATABASE_PDB_MATRIX = cpstr("_database_pdb_matrix")

cpstr mmdb::CIFCAT_DATABASE_PDB_REV = cpstr("_database_pdb_rev")

cpstr mmdb::CIFCAT_DATABASE_PDB_TVECT = cpstr("_database_pdb_tvect")

cpstr mmdb::CIFCAT_ENTITY = cpstr("_entity")

cpstr mmdb::CIFCAT_EXPTL = cpstr("_exptl")

cpstr mmdb::CIFCAT_NDB_DATABASE_REMARK = cpstr("_ndb_database_remark")

cpstr mmdb::CIFCAT_NDB_NONSTANDARD_LIST = cpstr("_ndb_nonstandard_list")

cpstr mmdb::CIFCAT_NDB_POLY_SEQ_SCHEME = cpstr("_ndb_poly_seq_scheme")

cpstr mmdb::CIFCAT_OBSLTE = cpstr("_ndb_database_pdb_obs_spr")

cpstr mmdb::CIFCAT_PDBX_POLY_SEQ_SCHEME = cpstr("_pdbx_poly_seq_scheme")

cpstr mmdb::CIFCAT_SPRSDE = cpstr("_ndb_database_pdb_obs_spr")

cpstr mmdb::CIFCAT_STRUCT = cpstr("_struct")

cpstr mmdb::CIFCAT_STRUCT_ASYM = cpstr("_struct_asym")

cpstr mmdb::CIFCAT_STRUCT_CONF = cpstr("_struct_conf")

cpstr mmdb::CIFCAT_STRUCT_CONN = cpstr("_struct_conn")

cpstr mmdb::CIFCAT_STRUCT_KEYWORDS = cpstr("_struct_keywords")

cpstr mmdb::CIFCAT_STRUCT_LINKR = cpstr("_struct_linkr")

cpstr mmdb::CIFCAT_STRUCT_NCS_OPER = cpstr("_struct_ncs_oper")

cpstr mmdb::CIFCAT_STRUCT_REF = cpstr("_struct_ref")

cpstr mmdb::CIFCAT_STRUCT_REF_SEQ = cpstr("_struct_ref_seq")

cpstr mmdb::CIFCAT_STRUCT_REF_SEQ_DIF = cpstr("_struct_ref_seq_dif")

cpstr mmdb::CIFCAT_STRUCT_SHEET = cpstr("_struct_sheet")

cpstr mmdb::CIFCAT_STRUCT_SHEET_HBOND = cpstr("_struct_sheet_hbond")

cpstr mmdb::CIFCAT_STRUCT_SHEET_ORDER = cpstr("_struct_sheet_order")

cpstr mmdb::CIFCAT_STRUCT_SHEET_RANGE = cpstr("_struct_sheet_range")

cpstr mmdb::CIFCAT_SYMMETRY = cpstr("_symmetry")

char mmdb::CIFErrorLocation = "no error"

cpstr mmdb::CIFTAG_ANGLE_ALPHA = cpstr("angle_alpha")

cpstr mmdb::CIFTAG_ANGLE_BETA = cpstr("angle_beta")

cpstr mmdb::CIFTAG_ANGLE_GAMMA = cpstr("angle_gamma")

cpstr mmdb::CIFTAG_ASYM_ID = cpstr("asym_id")

cpstr mmdb::CIFTAG_ATOM_TYPE_SYMBOL = cpstr("atom_type_symbol")

cpstr mmdb::CIFTAG_AUTH_ASYM_ID = cpstr("auth_asym_id")

cpstr mmdb::CIFTAG_AUTH_ATOM_ID = cpstr("auth_atom_id")

cpstr mmdb::CIFTAG_AUTH_COMP_ID = cpstr("auth_comp_id")

cpstr mmdb::CIFTAG_AUTH_SEQ_ID = cpstr("auth_seq_id")

cpstr mmdb::CIFTAG_B_ISO_OR_EQUIV = cpstr("B_iso_or_equiv")

cpstr mmdb::CIFTAG_B_ISO_OR_EQUIV_ESD = cpstr("B_iso_or_equiv_esd")

cpstr mmdb::CIFTAG_BEG_LABEL_ASYM_ID = cpstr("beg_label_asym_id")

cpstr mmdb::CIFTAG_BEG_LABEL_COMP_ID = cpstr("beg_label_comp_id")

cpstr mmdb::CIFTAG_BEG_LABEL_SEQ_ID = cpstr("beg_label_seq_id")

cpstr mmdb::CIFTAG_CARTN_X = cpstr("cartn_x")

cpstr mmdb::CIFTAG_CARTN_X_ESD = cpstr("cartn_x_esd")

cpstr mmdb::CIFTAG_CARTN_Y = cpstr("cartn_y")

cpstr mmdb::CIFTAG_CARTN_Y_ESD = cpstr("cartn_y_esd")

cpstr mmdb::CIFTAG_CARTN_Z = cpstr("cartn_z")

cpstr mmdb::CIFTAG_CARTN_Z_ESD = cpstr("cartn_z_esd")

cpstr mmdb::CIFTAG_CODE = cpstr("code")

cpstr mmdb::CIFTAG_CODE_NDB = cpstr("code_NDB")

cpstr mmdb::CIFTAG_CODE_PDB = cpstr("code_PDB")

cpstr mmdb::CIFTAG_CONF_TYPE_ID = cpstr("conf_type_id")

cpstr mmdb::CIFTAG_CONN_DIST = cpstr("link_dist")

cpstr mmdb::CIFTAG_CONN_NAME = cpstr("link_name")

cpstr mmdb::CIFTAG_CONN_PDBX_PTNR1_AUTH_ALT_ID = cpstr("pdbx_ptnr1_auth_alt_id")

cpstr mmdb::CIFTAG_CONN_PDBX_PTNR1_PDB_INS_CODE = cpstr("pdbx_ptnr1_PDB_ins_code")

cpstr mmdb::CIFTAG_CONN_PDBX_PTNR2_AUTH_ALT_ID = cpstr("pdbx_ptnr2_auth_alt_id")

cpstr mmdb::CIFTAG_CONN_PDBX_PTNR2_PDB_INS_CODE = cpstr("pdbx_ptnr2_PDB_ins_code")

cpstr mmdb::CIFTAG_CONN_PTNR1_AUTH_ASYM_ID = cpstr("ptnr1_auth_asym_id")

cpstr mmdb::CIFTAG_CONN_PTNR1_AUTH_ATOM_ID = cpstr("ptnr1_auth_atom_id")

cpstr mmdb::CIFTAG_CONN_PTNR1_AUTH_COMP_ID = cpstr("ptnr1_auth_comp_id")

cpstr mmdb::CIFTAG_CONN_PTNR1_AUTH_SEQ_ID = cpstr("ptnr1_auth_seq_id")

cpstr mmdb::CIFTAG_CONN_PTNR1_SYMMETRY = cpstr("ptnr1_symmetry")

cpstr mmdb::CIFTAG_CONN_PTNR2_AUTH_ASYM_ID = cpstr("ptnr2_auth_asym_id")

cpstr mmdb::CIFTAG_CONN_PTNR2_AUTH_ATOM_ID = cpstr("ptnr2_auth_atom_id")

cpstr mmdb::CIFTAG_CONN_PTNR2_AUTH_COMP_ID = cpstr("ptnr2_auth_comp_id")

cpstr mmdb::CIFTAG_CONN_PTNR2_AUTH_SEQ_ID = cpstr("ptnr2_auth_seq_id")

cpstr mmdb::CIFTAG_CONN_PTNR2_SYMMETRY = cpstr("ptnr2_symmetry")

cpstr mmdb::CIFTAG_CONN_TYPE_ID = cpstr("conn_type_id")

cpstr mmdb::CIFTAG_DATE = cpstr("date")

cpstr mmdb::CIFTAG_DATE_ORIGINAL = cpstr("date_original")

cpstr mmdb::CIFTAG_DB_ALIGN_BEG = cpstr("db_align_beg")

cpstr mmdb::CIFTAG_DB_ALIGN_END = cpstr("db_align_end")

cpstr mmdb::CIFTAG_DB_CODE = cpstr("db_code")

cpstr mmdb::CIFTAG_DB_MON_ID = cpstr("db_mon_id")

cpstr mmdb::CIFTAG_DB_NAME = cpstr("db_name")

cpstr mmdb::CIFTAG_DETAILS = cpstr("details")

cpstr mmdb::CIFTAG_END_LABEL_ASYM_ID = cpstr("end_label_asym_id")

cpstr mmdb::CIFTAG_END_LABEL_COMP_ID = cpstr("end_label_comp_id")

cpstr mmdb::CIFTAG_END_LABEL_SEQ_ID = cpstr("end_label_seq_id")

cpstr mmdb::CIFTAG_ENTITY_ID = cpstr("entity_id")

cpstr mmdb::CIFTAG_ENTRY_ID = cpstr("entry_id")

cpstr mmdb::CIFTAG_FORMULA = cpstr("formula")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX11 = cpstr("fract_transf_matrix[1][1]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX12 = cpstr("fract_transf_matrix[1][2]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX13 = cpstr("fract_transf_matrix[1][3]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX21 = cpstr("fract_transf_matrix[2][1]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX22 = cpstr("fract_transf_matrix[2][2]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX23 = cpstr("fract_transf_matrix[2][3]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX31 = cpstr("fract_transf_matrix[3][1]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX32 = cpstr("fract_transf_matrix[3][2]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_MATRIX33 = cpstr("fract_transf_matrix[3][3]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_VECTOR1 = cpstr("fract_transf_vector[1]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_VECTOR2 = cpstr("fract_transf_vector[2]")

cpstr mmdb::CIFTAG_FRACT_TRANSF_VECTOR3 = cpstr("fract_transf_vector[3]")

cpstr mmdb::CIFTAG_GROUP_PDB = cpstr("group_PDB" )

cpstr mmdb::CIFTAG_ID = cpstr("id")

cpstr mmdb::CIFTAG_INS_CODE = cpstr("ins_code")

cpstr mmdb::CIFTAG_LABEL_ALT_ID = cpstr("label_alt_id")

cpstr mmdb::CIFTAG_LABEL_ASYM_ID = cpstr("label_asym_id")

cpstr mmdb::CIFTAG_LABEL_ATOM_ID = cpstr("label_atom_id")

cpstr mmdb::CIFTAG_LABEL_COMP_ID = cpstr("label_comp_id")

cpstr mmdb::CIFTAG_LABEL_ENTITY_ID = cpstr("label_entity_id")

cpstr mmdb::CIFTAG_LABEL_SEQ_ID = cpstr("label_seq_id")

cpstr mmdb::CIFTAG_LENGTH_A = cpstr("length_a")

cpstr mmdb::CIFTAG_LENGTH_B = cpstr("length_b")

cpstr mmdb::CIFTAG_LENGTH_C = cpstr("length_c")

cpstr mmdb::CIFTAG_MATRIX11 = cpstr("matrix[1][1]")

cpstr mmdb::CIFTAG_MATRIX12 = cpstr("matrix[1][2]")

cpstr mmdb::CIFTAG_MATRIX13 = cpstr("matrix[1][3]")

cpstr mmdb::CIFTAG_MATRIX21 = cpstr("matrix[2][1]")

cpstr mmdb::CIFTAG_MATRIX22 = cpstr("matrix[2][2]")

cpstr mmdb::CIFTAG_MATRIX23 = cpstr("matrix[2][3]")

cpstr mmdb::CIFTAG_MATRIX31 = cpstr("matrix[3][1]")

cpstr mmdb::CIFTAG_MATRIX32 = cpstr("matrix[3][2]")

cpstr mmdb::CIFTAG_MATRIX33 = cpstr("matrix[3][3]")

cpstr mmdb::CIFTAG_METHOD = cpstr("method")

cpstr mmdb::CIFTAG_MOD_TYPE = cpstr("mod_type")

cpstr mmdb::CIFTAG_MON_ID = cpstr("mon_id")

cpstr mmdb::CIFTAG_NAME = cpstr("name")

cpstr mmdb::CIFTAG_NDB_BEG_LABEL_INS_CODE_PDB = cpstr("ndb_beg_label_ins_code_pdb")

cpstr mmdb::CIFTAG_NDB_CHAIN_ID = cpstr("ndb_chain_id")

cpstr mmdb::CIFTAG_NDB_COMPONENT_NO = cpstr("ndb_component_no")

cpstr mmdb::CIFTAG_NDB_DB_ACCESSION = cpstr("ndb_db_accession")

cpstr mmdb::CIFTAG_NDB_DB_ALIGN_BEG_INS_CODE = cpstr("ndb_db_align_beg_ins_code")

cpstr mmdb::CIFTAG_NDB_DB_ALIGN_END_INS_CODE = cpstr("ndb_db_align_end_ins_code")

cpstr mmdb::CIFTAG_NDB_DESCRIPTOR = cpstr("ndb_descriptor")

cpstr mmdb::CIFTAG_NDB_END_LABEL_INS_CODE_PDB = cpstr("ndb_end_label_ins_code_pdb")

cpstr mmdb::CIFTAG_NDB_HELIX_CLASS_PDB = cpstr("ndb_helix_class_pdb")

cpstr mmdb::CIFTAG_NDB_KEYWORDS = cpstr("ndb_keywords")

cpstr mmdb::CIFTAG_NDB_LABEL_ALT_ID = cpstr("ndb_label_alt_id")

cpstr mmdb::CIFTAG_NDB_LABEL_ASYM_ID = cpstr("ndb_label_asym_id")

cpstr mmdb::CIFTAG_NDB_LABEL_ATOM_ID = cpstr("ndb_label_atom_id")

cpstr mmdb::CIFTAG_NDB_LABEL_COMP_ID = cpstr("ndb_label_comp_id")

cpstr mmdb::CIFTAG_NDB_LABEL_INS_CODE = cpstr("ndb_label_ins_code")

cpstr mmdb::CIFTAG_NDB_LABEL_SEQ_NUM = cpstr("ndb_label_seq_num")

cpstr mmdb::CIFTAG_NDB_LENGTH = cpstr("ndb_length")

cpstr mmdb::CIFTAG_NDB_MODEL = cpstr("ndb_model")

cpstr mmdb::CIFTAG_NDB_PDB_CHAIN_ID = cpstr("ndb_pdb_chain_id")

cpstr mmdb::CIFTAG_NDB_PDB_ID = cpstr("ndb_pdb_id")

cpstr mmdb::CIFTAG_NDB_PDB_ID_CODE = cpstr("ndb_pdb_id_code")

cpstr mmdb::CIFTAG_NDB_PDB_INS_CODE = cpstr("ndb_pdb_ins_code")

cpstr mmdb::CIFTAG_NDB_PTNR1_LABEL_INS_CODE = cpstr("ndb_ptnr1_label_ins_code")

cpstr mmdb::CIFTAG_NDB_PTNR1_STANDARD_COMP_ID = cpstr("ndb_ptnr1_standard_comp_id")

cpstr mmdb::CIFTAG_NDB_RANGE_1_BEG_LABEL_ASYM_ID = cpstr("ndb_range_1_beg_label_asym_id")

cpstr mmdb::CIFTAG_NDB_RANGE_1_BEG_LABEL_COMP_ID = cpstr("ndb_range_1_beg_label_comp_id")

cpstr mmdb::CIFTAG_NDB_RANGE_1_BEG_LABEL_INS_CODE = cpstr("ndb_range_1_beg_label_ins_code")

cpstr mmdb::CIFTAG_NDB_RANGE_1_END_LABEL_ASYM_ID = cpstr("ndb_range_1_end_label_asym_id")

cpstr mmdb::CIFTAG_NDB_RANGE_1_END_LABEL_COMP_ID = cpstr("ndb_range_1_end_label_comp_id")

cpstr mmdb::CIFTAG_NDB_RANGE_1_END_LABEL_INS_CODE = cpstr("ndb_range_1_end_label_ins_code")

cpstr mmdb::CIFTAG_NDB_SEQ_ALIGN_BEG = cpstr("ndb_seq_align_beg")

cpstr mmdb::CIFTAG_NDB_SEQ_ALIGN_BEG_INS_CODE = cpstr("ndb_seq_align_beg_ins_code")

cpstr mmdb::CIFTAG_NDB_SEQ_ALIGN_END = cpstr("ndb_seq_align_end")

cpstr mmdb::CIFTAG_NDB_SEQ_ALIGN_END_INS_CODE = cpstr("ndb_seq_align_end_ins_code")

cpstr mmdb::CIFTAG_NDB_SEQ_DB_ACCESSION_CODE = cpstr("ndb_seq_db_accession_code")

cpstr mmdb::CIFTAG_NDB_SEQ_DB_NAME = cpstr("ndb_seq_db_name")

cpstr mmdb::CIFTAG_NDB_SEQ_DB_SEQ_NUM = cpstr("ndb_seq_db_seq_num")

cpstr mmdb::CIFTAG_NDB_SYNONYMS = cpstr("ndb_synonyms")

cpstr mmdb::CIFTAG_NUM = cpstr("num")

cpstr mmdb::CIFTAG_NUMBER_ATOMS_NH = cpstr("number_atoms_nh")

cpstr mmdb::CIFTAG_NUMBER_STRANDS = cpstr("number_strands")

cpstr mmdb::CIFTAG_OCCUPANCY = cpstr("occupancy")

cpstr mmdb::CIFTAG_OCCUPANCY_ESD = cpstr("occupancy_esd")

cpstr mmdb::CIFTAG_ORIGX11 = cpstr("origx[1][1]")

cpstr mmdb::CIFTAG_ORIGX12 = cpstr("origx[1][2]")

cpstr mmdb::CIFTAG_ORIGX13 = cpstr("origx[1][3]")

cpstr mmdb::CIFTAG_ORIGX21 = cpstr("origx[2][1]")

cpstr mmdb::CIFTAG_ORIGX22 = cpstr("origx[2][2]")

cpstr mmdb::CIFTAG_ORIGX23 = cpstr("origx[2][3]")

cpstr mmdb::CIFTAG_ORIGX31 = cpstr("origx[3][1]")

cpstr mmdb::CIFTAG_ORIGX32 = cpstr("origx[3][2]")

cpstr mmdb::CIFTAG_ORIGX33 = cpstr("origx[3][3]")

cpstr mmdb::CIFTAG_ORIGX_VECTOR1 = cpstr("origx_vector[1]")

cpstr mmdb::CIFTAG_ORIGX_VECTOR2 = cpstr("origx_vector[2]")

cpstr mmdb::CIFTAG_ORIGX_VECTOR3 = cpstr("origx_vector[3]")

cpstr mmdb::CIFTAG_PDB_ID = cpstr("pdb_id")

cpstr mmdb::CIFTAG_PDB_MON_ID = cpstr("pdb_mon_id")

cpstr mmdb::CIFTAG_PDB_STRAND_ID = cpstr("pdb_strand_id")

cpstr mmdb::CIFTAG_PDBX_DB_ACCESSION = cpstr("pdbx_db_accession")

cpstr mmdb::CIFTAG_PDBX_DB_ALIGN_BEG_INS_CODE = cpstr("pdbx_db_align_beg_ins_code")

cpstr mmdb::CIFTAG_PDBX_DB_ALIGN_END_INS_CODE = cpstr("pdbx_db_align_end_ins_code")

cpstr mmdb::CIFTAG_PDBX_FORMAL_CHARGE = cpstr("pdbx_formal_charge")

cpstr mmdb::CIFTAG_PDBX_PDB_ID_CODE = cpstr("pdbx_PDB_id_code")

cpstr mmdb::CIFTAG_PDBX_PDB_INS_CODE = cpstr("pdbx_PDB_ins_code")

cpstr mmdb::CIFTAG_PDBX_PDB_MODEL_NUM = cpstr("pdbx_PDB_model_num")

cpstr mmdb::CIFTAG_PDBX_SEQ_ALIGN_BEG_INS_CODE = cpstr("pdbx_seq_align_beg_ins_code")

cpstr mmdb::CIFTAG_PDBX_SEQ_ALIGN_END_INS_CODE = cpstr("pdbx_seq_align_end_ins_code")

cpstr mmdb::CIFTAG_PDBX_STRAND_ID = cpstr("pdbx_strand_id")

cpstr mmdb::CIFTAG_PTNR1_LABEL_ASYM_ID = cpstr("ptnr1_label_asym_id")

cpstr mmdb::CIFTAG_PTNR1_LABEL_COMP_ID = cpstr("ptnr1_label_comp_id")

cpstr mmdb::CIFTAG_PTNR1_LABEL_SEQ_ID = cpstr("ptnr1_label_seq_id")

cpstr mmdb::CIFTAG_RANGE_1_BEG_LABEL_ATOM_ID = cpstr("range_1_beg_label_atom_id")

cpstr mmdb::CIFTAG_RANGE_1_BEG_LABEL_SEQ_ID = cpstr("range_1_beg_label_seq_id")

cpstr mmdb::CIFTAG_RANGE_1_END_LABEL_ATOM_ID = cpstr("range_1_end_label_atom_id")

cpstr mmdb::CIFTAG_RANGE_1_END_LABEL_SEQ_ID = cpstr("range_1_end_label_seq_id")

cpstr mmdb::CIFTAG_RANGE_ID_1 = cpstr("range_id_1")

cpstr mmdb::CIFTAG_RANGE_ID_2 = cpstr("range_id_2")

cpstr mmdb::CIFTAG_RCSB_RECORD_REVISED_1 = cpstr("rcsb_record_revised_1")

cpstr mmdb::CIFTAG_RCSB_RECORD_REVISED_2 = cpstr("rcsb_record_revised_2")

cpstr mmdb::CIFTAG_RCSB_RECORD_REVISED_3 = cpstr("rcsb_record_revised_3")

cpstr mmdb::CIFTAG_RCSB_RECORD_REVISED_4 = cpstr("rcsb_record_revised_4")

cpstr mmdb::CIFTAG_REF_ID = cpstr("ref_id")

cpstr mmdb::CIFTAG_REPLACE_PDB_ID = cpstr("replace_pdb_id")

cpstr mmdb::CIFTAG_REPLACES = cpstr("replaces")

cpstr mmdb::CIFTAG_SEGMENT_ID = cpstr("segment_id")

cpstr mmdb::CIFTAG_SENSE = cpstr("sense")

cpstr mmdb::CIFTAG_SEQ_ALIGN_BEG = cpstr("seq_align_beg")

cpstr mmdb::CIFTAG_SEQ_ALIGN_END = cpstr("seq_align_end")

cpstr mmdb::CIFTAG_SEQ_NUM = cpstr("seq_num")

cpstr mmdb::CIFTAG_SHEET_ID = cpstr("sheet_id")

cpstr mmdb::CIFTAG_SOURCE = cpstr("source")

cpstr mmdb::CIFTAG_SPACE_GROUP_NAME_H_M = cpstr("space_group_name_H-M")

cpstr mmdb::CIFTAG_TEXT = cpstr("text")

cpstr mmdb::CIFTAG_TITLE = cpstr("title")

cpstr mmdb::CIFTAG_TYPE = cpstr("type")

cpstr mmdb::CIFTAG_TYPE_SYMBOL = cpstr("type_symbol")

cpstr mmdb::CIFTAG_U11 = cpstr("u[1][1]")

cpstr mmdb::CIFTAG_U11_ESD = cpstr("u[1][1]_esd")

cpstr mmdb::CIFTAG_U12 = cpstr("u[1][2]")

cpstr mmdb::CIFTAG_U12_ESD = cpstr("u[1][2]_esd")

cpstr mmdb::CIFTAG_U13 = cpstr("u[1][3]")

cpstr mmdb::CIFTAG_U13_ESD = cpstr("u[1][3]_esd")

cpstr mmdb::CIFTAG_U22 = cpstr("u[2][2]")

cpstr mmdb::CIFTAG_U22_ESD = cpstr("u[2][2]_esd")

cpstr mmdb::CIFTAG_U23 = cpstr("u[2][3]")

cpstr mmdb::CIFTAG_U23_ESD = cpstr("u[2][3]_esd")

cpstr mmdb::CIFTAG_U33 = cpstr("u[3][3]")

cpstr mmdb::CIFTAG_U33_ESD = cpstr("u[3][3]_esd")

cpstr mmdb::CIFTAG_VECTOR1 = cpstr("vector[1]")

cpstr mmdb::CIFTAG_VECTOR2 = cpstr("vector[2]")

cpstr mmdb::CIFTAG_VECTOR3 = cpstr("vector[3]")

cpstr mmdb::CIFTAG_Z_PDB = cpstr("z_pdb")

realtype const mmdb::CovalentRadius

Initial value:

 {
    0.32, 0.93,
    1.23, 0.90, 0.82, 0.77, 0.75, 0.73, 0.72, 0.71,
    1.54, 1.36, 1.18, 1.11, 1.06, 1.02, 0.99, 0.98,
    2.03, 1.91,
          1.62, 1.45, 1.34, 1.18, 1.17, 1.17,
          1.16, 1.15, 1.17, 1.25,
                1.26, 1.22, 1.20, 1.16, 1.14, 1.12,
    2.16, 1.91,
          1.62, 1.45, 1.34, 1.30, 1.27, 1.25,
          1.25, 1.28, 1.34, 1.48,
                1.44, 1.41, 1.40, 1.36, 1.33, 1.31,
    2.35, 1.98,
          1.69, 1.44, 1.34, 1.30, 1.28, 1.26, 1.27,
          1.30, 1.34, 1.49, 1.48, 1.47, 1.46, 1.46,
                1.45, 1.43, 2.50, 2.40, 2.20, 1.65,
                1.65, 1.64, 1.63, 1.62,
                      1.85, 1.61, 1.59, 1.59, 1.58, 1.57,
    1.56, 1.74,
          1.56, 1.65, 1.65, 1.42, 1.65, 1.65, 1.65,
          1.65, 1.65, 1.65, 1.65, 1.65, 1.65, 1.65,
                1.65, 0.32, 0.10, 
                                  0.20, 0.20, 0.20,
                0.20, 0.20, 0.20, 0.20,
                      0.20, 0.20, 0.20,
    0.32, 0.32
  }

const int mmdb::ELEMENT_UNKNOWN = -1

cpstr const mmdb::ElementMetal

Initial value:

 {
    "LI", "BE", "NA", "MG", "AL", " K", "CA", "SC", "TI", " V",
    "MN", "FE", "CO", "NI", "CU", "ZN", "GA", "RB", "SR", " Y",
    "ZR", "NB", "MO", "TC", "RU", "RH", "PD", "AG", "CD", "IN",
    "SN", "SB", "CS", "BA", "LA", "CE", "PR", "ND", "PM", "SM",
    "EU", "GD", "TB", "DY", "HO", "ER", "TM", "YB", "LU", "HF",
    "TA", " W", "RE", "OS", "IR", "PT", "AU", "HG", "TL", "PB",
    "BI", "PO", "FR", "RA", "AC", "TH", "PA", " U", "NP", "PU",
    "AM", "CM", "BK", "CF", "ES", "FM", "MD", "NO", "LR", "RF",
    "DB", "SG", "BH", "HS", "MT", "UN", "UU", "UB", "UQ", "UH",
    "UO"
  }

cpstr const mmdb::ElementName

Initial value:

 {
    " H", "HE",
    "LI", "BE", " B", " C", " N", " O", " F", "NE",
    "NA", "MG", "AL", "SI", " P", " S", "CL", "AR",
    " K", "CA",
          "SC", "TI", " V", "CR", "MN", "FE",
          "CO", "NI", "CU", "ZN",
                "GA", "GE", "AS", "SE", "BR", "KR",
    "RB", "SR",
          " Y", "ZR", "NB", "MO", "TC", "RU",
          "RH", "PD", "AG", "CD",
                "IN", "SN", "SB", "TE", " I", "XE",
    "CS", "BA",
          "LA", "CE", "PR", "ND", "PM", "SM", "EU",
          "GD", "TB", "DY", "HO", "ER", "TM", "YB",
                "LU", "HF", "TA", " W", "RE", "OS",
                "IR", "PT", "AU", "HG",
                      "TL", "PB", "BI", "PO", "AT", "RN",
    "FR", "RA",
          "AC", "TH", "PA", " U", "NP", "PU", "AM",
          "CM", "BK", "CF", "ES", "FM", "MD", "NO",
                "LR", "RF", "DB", "SG", "BH", "HS",
                "MT", "UN", "UU", "UB",
                            "UQ",       "UH",       "UO",
    " D", "AN"
  }

const realtype mmdb::Eu = 2.718281828459045235360287

realtype mmdb::floatMachEps

const realtype mmdb::fMaxReal = 1.7976e+308

const realtype mmdb::fMinReal = 2.2250e-307

cpstr const mmdb::HydAtomName

Initial value:

 {
    "0H", "1H", "2H", "3H", "4H", "5H", "6H", "7H", "8H", "9H",
    "HH", "*H", "'H", """H"
  }

bool mmdb::ignoreCharge = false

bool mmdb::ignoreElement = false

bool mmdb::ignoreNonCoorPDBErrors = false

bool mmdb::ignoreSegID = false

bool mmdb::ignoreUnmatch = false

realtype const mmdb::IonicRadius

Initial value:

 {
       0.79, 0.49, 2.05, 1.40, 1.17, 0.91, 0.75, 0.65, 0.57, 0.51,
       2.23, 1.72, 1.82, 1.46, 1.23, 1.09, 0.97, 0.88, 2.77, 2.23,
       2.09, 2.00, 1.92, 1.85, 1.79, 1.72, 1.67, 1.62, 1.57, 1.53,
       1.81, 1.52, 1.33, 1.22, 1.12, 1.03, 2.98, 2.45, 2.27, 2.16,
       2.09, 2.01, 1.95, 1.89, 1.83, 1.79, 1.75, 1.71, 2.00, 1.72,
       1.53, 1.42, 1.32, 1.24, 3.34, 2.78, 2.74, 2.16, 2.09, 2.02,
       1.97, 1.92, 1.87, 1.83, 1.79, 1.76, 2.08, 1.81, 1.63, 1.53,
       1.43, 1.34, 3.50, 3.00, 3.20, 2.70, 2.67, 2.64, 2.62, 2.59,
       2.56, 2.54, 2.51, 2.49, 2.47, 2.45, 2.42, 2.40, 2.25, 3.16,
       3.14, 3.11, 3.08, 3.05, 3.02, 2.99, 2.97, 2.95, 2.92, 2.90,
       2.87, 2.85
  }

const realtype mmdb::ln10 = 2.3025850929940456840179915

realtype mmdb::LnMaxReal

realtype mmdb::LnMinReal

realtype mmdb::MachEps

const int mmdb::MaxInt = 32767

const long int mmdb::MaxInt4 = 2147483647L

const realtype mmdb::MaxReal = 1.7976e+308

const shortreal mmdb::MaxShortReal = 3.4020e+38

const word mmdb::MaxWord = 65535L

const lword mmdb::MaxWord4 = 4294967295UL

const int mmdb::MinInt = -32768

const long int mmdb::MinInt4 = -2147483647

const realtype mmdb::MinReal = 2.2250e-307

const shortreal mmdb::MinShortReal = 1.1755e-38

realtype const mmdb::MolecWeight

Initial value:

 {
    1.0079, 4.0026,
    6.9410, 9.0122, 10.811, 12.011, 14.007, 15.999, 18.998, 20.180,
    22.990, 24.305, 26.982, 28.086, 30.974, 32.066, 35.453, 39.948,
    39.098, 40.078,
            44.956, 47.867, 50.942, 51.996, 54.938, 55.845,
            58.993, 58.693, 63.546, 65.390,
                    69.723, 72.610, 74.922, 78.960, 79.904, 83.800,
    85.468, 87.620,
            88.906, 91.224, 92.906, 95.940, 97.907, 101.07,
            102.91, 106.42, 107.87, 112.41,
                    114.82, 118.71, 121.76, 127.60, 126.90, 131.29,
    132.91, 137.33,
            138.91, 140.12, 140.91, 144.24, 144.91, 150.36, 151.96,
            157.25, 158.93, 162.50, 164.93, 167.26, 168.93, 173.04,
                    174.97, 178.49, 180.95, 183.84, 186.21, 190.23,
                    192.22, 195.08, 196.97, 200.59,
                            204.38, 207.20, 208.98, 208.98, 209.99, 222.02,
    232.02, 226.03,
            227.03, 232.04, 231.04, 238.03, 237.05, 244.06, 243.06,
            247.07, 247.07, 251.08, 252.08, 257.10, 258.10, 259.10,
                    262.11, 263.11, 262.11, 266.12, 264.12, 269.13,
                    268.14, 272.15, 272.15, 277.00,
                            289.00, 289.00, 293.00,
    2.0200, 3.0300
  }

const int mmdb::nAminoacidNames = 23

const realtype mmdb::NAvogadro = 6.02214129e23

const int mmdb::nElementMetals = 91

const int mmdb::nElementNames = 117

const int mmdb::nHydAtomNames = 14

const int mmdb::nNucleotideNames = 24

const realtype mmdb::NO_TORSION = -MaxReal

const int mmdb::nResNames = 26

const int mmdb::nSolventNames = 12

cpstr const mmdb::NucleotideName

Initial value:

 {
     "A",  "C",  "G",  "I",   "T",   "U",
    "+A", "+C", "+G", "+I",  "+T",  "+U",
    "DA", "DC", "DG", "DI",  "DT",  "DU",
    "RA", "RC", "RG", "RU", "5NC", "TYD"
  }

cpstr mmdb::OrthCode

Initial value:

 {
    cpstr("A/X0, C*/Z0"), 
    cpstr("B/X0, A*/Z0"),
    cpstr("C/X0, B*/Z0"),
    cpstr("HEX A+B/X0, C*/Z0"),
    cpstr("A*/X0, C/Z0 (rollett)"),
    cpstr("A/X0, B*/Y0")
  }

const realtype mmdb::Pi = 3.141592653589793238462643

cpstr const mmdb::Res1Code[]

cpstr const mmdb::ResidueName

Initial value:

 {
    "ALA", "ARG", "ASN", "ASP", "CYS", "CYH", "GLN",
    "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET",
    "PHE", "PRO", "SER", "THR", "TRP", "TYR", "VAL",
    "HEM", "WAT", "SUL", "END", "DUM"
  }

char const mmdb::ResidueName1

Initial value:

 {
    'A', 'R', 'N', 'D', 'C', 'C', 'Q',
    'E', 'G', 'H', 'I', 'L', 'K', 'M',
    'F', 'P', 'S', 'T', 'W', 'Y', 'V',
    'X', 'O', 'U', 'Z', 'Z'
  }

cpstr mmdb::rhombohedral[]

Initial value:

 {
    cpstr("R 3"  ),
    cpstr("R 3"  ),
    cpstr("R 3 2"),
    cpstr("R 3 2")
  }

cpstr mmdb::short_mono[]

Initial value:

 {
    cpstr("P 2" ),
    cpstr("P 21"),
    cpstr("C 2" ),
    cpstr("A 2" ),
    cpstr("B 2" ),
    cpstr("I 2" )
  }

cpstr mmdb::special[]

Initial value:

 {
    cpstr("A1"     ),
              cpstr("Hall:  P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)"  ),
    cpstr("C1211"  ),
              cpstr("Hall:  C 2y (x+1/4,y+1/4,z)"               ),
    cpstr("C21"    ),
              cpstr("Hall:  C 2y (x+1/4,y+1/4,z)"               ),
    cpstr("I1211"  ),
              cpstr("Hall:  C 2y (x+1/4,y+1/4,-x+z-1/4)"        ),
    cpstr("I21"    ),
              cpstr("Hall:  C 2y (x+1/4,y+1/4,-x+z-1/4)"        ),
    cpstr("P21212A"),
              cpstr("Hall:  P 2 2ab (x+1/4,y+1/4,z)"            ),
    cpstr("F422"   ),
              cpstr("Hall:  I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)" ),
    cpstr("C4212"  ),
              cpstr("Hall:  P 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)")
  }

cpstr const mmdb::StdSolventName

Initial value:

 {
    "ADE", "CYT", "GUA", "INO", "THY", "URA",
    "WAT", "HOH", "TIP", "H2O", "DOD", "MOH"
  }

realtype const mmdb::VdWaalsRadius

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