C=================================================================== C C Minimal values of parameters depend on the program which uses those C common blocks, i.e. depend on the number of different kinds of C monomers are in the structure. C C=================================================================== C C Parameters of the library. C C=================================================================== C Library of monomers. C INTEGER MAXMLIST PARAMETER (MAXMLIST =20000 ) INTEGER MAXMMON PARAMETER (MAXMMON = 5000 ) INTEGER MAXMATM PARAMETER (MAXMATM = 40 * MAXMMON ) INTEGER MAXMCNN PARAMETER (MAXMCNN = MAXMMON * 20 ) INTEGER MAXMBND PARAMETER (MAXMBND = MAXMATM * 2 ) INTEGER MAXMANG PARAMETER (MAXMANG = 2 * MAXMATM ) INTEGER MAXMTOR PARAMETER (MAXMTOR = MAXMATM ) INTEGER MAXMCHR PARAMETER (MAXMCHR = 3 * MAXMMON ) INTEGER MAXMPLN PARAMETER (MAXMPLN = 2 * MAXMMON ) INTEGER MAXMAPL PARAMETER (MAXMAPL = 200 ) INTEGER MAXASYMB PARAMETER (MAXASYMB = 500 ) INTEGER MAXNSYM PARAMETER (MAXNSYM = 96 ) C C PARAMETER (MAXETYP = 50 ) C C --------- C MAXMLIST - max number of monomers in the library list, i.e. C list of all monomer in the library. C MAXMMON - max number of kind of monomers which be used. C MAXMATM - max number of atoms in the all used kinds of monomers C MAXMBND - max number of bonds in the all used kinds of monomers C MAXMANG - max number of angles in the all used kinds of monomers C MAXMTOR - max number of torsion angles in the all used kinds of monomers C MAXMCHR - max number of chiralities in the all used kinds of monomers C MAXMPLN - max number of plans in the all used kinds of monomers C MAXMAPL - max number of atoms in the plan. C MAXASYMB - max number of different kind of atom / for atom. scatt. SF/ C MAXNSYM - max number of cryst. symmetry operators. C C MAXETYP - max number of different chemical types of atom C C --------- INTEGER MAXLLNK PARAMETER (MAXLLNK = 500) INTEGER MAXLATM PARAMETER (MAXLATM = 30 * MAXLLNK ) INTEGER MAXLCNN PARAMETER (MAXLCNN = MAXLATM ) INTEGER MAXLBND PARAMETER (MAXLBND = MAXLATM ) INTEGER MAXLANG PARAMETER (MAXLANG = 2 * MAXLATM ) INTEGER MAXLTOR PARAMETER (MAXLTOR = MAXLATM ) INTEGER MAXLCHR PARAMETER (MAXLCHR = 3 * MAXLLNK ) INTEGER MAXLPLN PARAMETER (MAXLPLN = 2 * MAXLLNK ) INTEGER MAXLAPL PARAMETER (MAXLAPL = 50 ) C --------- C MAXLLNK - max number of link's type in the library. C MAXLATM C MAXLBND C MAXLANG C MAXLTOR C MAXLCHR C MAXLPLN C MAXLAPL C --------- INTEGER MAXDMDF PARAMETER (MAXDMDF = 400) INTEGER MAXDATM PARAMETER (MAXDATM = 30 * MAXDMDF ) INTEGER MAXDCNN PARAMETER (MAXDCNN = MAXDATM ) INTEGER MAXDBND PARAMETER (MAXDBND = MAXDATM ) INTEGER MAXDANG PARAMETER (MAXDANG = 2 * MAXDATM ) INTEGER MAXDTOR PARAMETER (MAXDTOR = MAXDATM ) INTEGER MAXDCHR PARAMETER (MAXDCHR = 3 * MAXDMDF ) INTEGER MAXDPLN PARAMETER (MAXDPLN = 2 * MAXDMDF ) INTEGER MAXDAPL PARAMETER (MAXDAPL = 50 ) C --------- C MAXDMDF - max number of modification's type in the library. C MAXDATM C MAXDBND C MAXDANG C MAXDTOR C MAXDCHR C MAXDPLN C MAXDAPL C =========================================================== C Library of energetic parameters. C INTEGER MAXETYP PARAMETER (MAXETYP = 500 ) INTEGER MAXBTYP PARAMETER (MAXBTYP = 800 ) INTEGER MAXWTYP PARAMETER (MAXWTYP = 500 ) INTEGER MAXHTYP PARAMETER (MAXHTYP = 300 ) INTEGER MAXATYP PARAMETER (MAXATYP =1500 ) INTEGER MAXTTYP PARAMETER (MAXTTYP = 500 ) INTEGER MAXSTYP PARAMETER (MAXSTYP = 100 ) C C --------- C C MAXETYP - max number of different chemical types of atom C MAXBTYP - max number of different types of bond C MAXWTYP - max number of different types of VDW contact C MAXHTYP - max number of different types of H-bond C MAXATYP - max number of different types of angle C MAXTTYP - max number of different types of torsion angle C C=================================================================== C ---- Common arrays for library informations about current monomer. C ---------------------------------------------------------- INTEGER MAX1ATM PARAMETER (MAX1ATM = 600 ) INTEGER MAX1BND PARAMETER (MAX1BND = MAX1ATM ) INTEGER MAX1ANG PARAMETER (MAX1ANG = 2 * MAX1ATM ) INTEGER MAX1TOR PARAMETER (MAX1TOR = MAX1ATM ) INTEGER MAX1CHR PARAMETER (MAX1CHR = 50 ) INTEGER MAX1PLN PARAMETER (MAX1PLN = 180 ) INTEGER MAX1APL PARAMETER (MAX1APL = 200 ) INTEGER MAX1BRN PARAMETER (MAX1BRN = 12 ) INTEGER MAX1EXT PARAMETER (MAX1EXT = 12 ) INTEGER MAX1CONN PARAMETER (MAX1CONN = 500 ) C --------------------------------------------------------- C ---- Common arrays for structure informations about current monomer. C ---------------------------------------------------------- INTEGER MX1ATOM PARAMETER (MX1ATOM = 600) INTEGER MX1BRN PARAMETER (MX1BRN = 12) INTEGER MX1ALT PARAMETER (MX1ALT = 20) INTEGER MX1EXT PARAMETER (MX1EXT = 50) C=================================================================== C=================================================================== C ---- Common arrays for information of library file. C ---------------------------------------------------------- C General information about library file. C INTEGER MAXLIB PARAMETER (MAXLIB = 20) COMMON /LIBCOM/ LMI_IUN,LMI2_IUN,LMO_IUN,LEI_IUN,LEO_IUN * ,LSI_IUN,LB_PASS,LB_NUMB_LIB * ,LB_NAME,LB_VERS,LB_DATE * ,LB2_NAME,LB2_VERS,LB2_DATE * ,LB_HFLAG,LB_TFLAG * ,LMI_FILE,LMI_PATH,LMI_EXT * ,LMI2_FILE,LMI2_PATH,LMI2_EXT * ,LMO_FILE,LMO_PATH,LMO_EXT * ,LEI_FILE,LEI_PATH,LEI_EXT * ,LEO_FILE,LEO_PATH,LEO_EXT * ,LSI_FILE,LSI_PATH,LSI_EXT * ,LIN_FILE,LIN_PATH,LIN_EXT INTEGER*4 LMI_IUN,LMI2_IUN,LMO_IUN,LEI_IUN,LEO_IUN,LSI_IUN INTEGER*4 LB_PASS,LB_NUMB_LIB CHARACTER LB_NAME *16,LB_VERS *16,LB_DATE *16 CHARACTER LB2_NAME*16,LB2_VERS*16,LB2_DATE*16 CHARACTER LB_HFLAG*1 CHARACTER LB_TFLAG*1 CHARACTER LMI_FILE(MAXLIB)*256,LMI_PATH*256 ,LMI_EXT*256 CHARACTER LMI2_FILE*256 ,LMI2_PATH*256,LMI2_EXT*256 CHARACTER LMO_FILE*256 ,LMO_PATH*256 ,LMO_EXT*256 CHARACTER LEI_FILE*256 ,LEI_PATH*256 ,LEI_EXT*256 CHARACTER LEO_FILE*256 ,LEO_PATH*256 ,LEO_EXT*256 CHARACTER LSI_FILE*256 ,LSI_PATH*256 ,LSI_EXT*256 CHARACTER LIN_FILE*256 ,LIN_PATH*256 ,LIN_EXT*256 C LB_NAME - name of library C LB_VERS - version's number C LB_DATE - creating date C LB_HFLAG - flag of treatment of hydrogen atoms C LB_TFLAG - flag C LMI_FILE -+ C LMI_PATH -!-- input file "mon_lib.cif" C LMI_EXT -+ C LMO_FILE -+ C LMO_PATH -!-- output file "new_mon_lib.cif" C LMO_EXT -+ C LEI_FILE -+ C LEI_PATH -!-- input file "ener_lib.cif" C LEI_EXT -+ C LMO_FILE -+ C LMO_PATH -!-- output file "new_ener_lib.cif" C LMO_EXT -+ C LSI_FILE -+ C LSI_PATH -!-- input file "symlib.sym" C LSI_EXT -+ C ------------------------------------------------------------ INTEGER LML_NPRSNT COMMON /LBM_TOTAL/ * LML_NMON,LML_IMON,LML_ISYN,LML_IMMON,LML_ILMON,LML_IDER *,LML_NPRSNT,LML_PASS,LML_IATOM,LML_ICONN,LML_IBOND,LML_ITHET *,LML_ITORS,LML_IPLAN,LML_ICHIR,LML_NATM,LML_NHATM *,LMS_NSYN,LMS_ISYN,LMS_NEW,LDR_NDER,LDR_IDER,LRL_NMON *,LMA_CHARG,LMA_X,LMA_Y,LMA_Z,LMA_NATOM,LMA_IATOM,LMA_SF_ID *,LMN_NCONN,LMB_VAL,LMB_DEV,LMB_NBOND,LMG_VAL,LMG_DEV,LMG_NANGL *,LMT_VAL,LMT_DEV,LMT_NTORS,LMT_PRD,LMC_NCHIR *,LMP_DEV,LMP_NPLAN,LMP_NATOM,LMP_ATOM *,LLL_NLINK,LLL_ILINK,LLL_ICONN,LLL_IATOM,LLL_IBOND,LLL_ITHET *,LLL_ITORS,LLL_IPLAN,LLL_ICHIR,LLL_FLAG1,LLL_FLAG2 *,LLN_NCONN,LLN_ICONN,LLN_FATOM,LLN_FBACK,LLN_FFORW *,LLN_F1ATM,LLN_F2ATM,LLA_NATOM,LLA_FATOM,LLA_FBACK,LLA_FFORW *,LLB_VAL,LLB_DEV,LLB_VOBS,LLB_NBOND,LLB_F1ATM,LLB_F2ATM *,LLG_VAL,LLG_DEV,LLG_VOBS,LLG_NANGL,LLG_F1ATM,LLG_F2ATM *,LLG_F3ATM,LLT_VAL,LLT_DEV,LLT_VOBS,LLT_NTORS,LLT_PRD *,LLT_F1ATM,LLT_F2ATM,LLT_F3ATM,LLT_F4ATM *,LLC_VOL,LLC_NCHIR,LLC_F1ATM,LLC_F2ATM,LLC_F3ATM,LLC_F4ATM *,LLP_DEV,LLP_DOBS,LLP_NPLAN,LLP_NATOM,LLP_ATOM,LLP_FATOM *,LDL_NMOD,LDL_IMOD,LDL_IATOM,LDL_ICONN,LDL_IBOND,LDL_ITHET *,LDL_ITORS,LDL_IPLAN,LDL_ICHIR,LDL_ORDER,LMR_NREC,LDA_CHARG *,LDA_NATOM,LDA_BACK,LDA_FORW,LDN_NCONN,LDB_VAL,LDB_DEV,LDB_VOBS *,LDB_NBOND,LDG_VAL,LDG_DEV,LDG_VOBS,LDG_NANGL,LDT_VAL,LDT_DEV *,LDT_VOBS,LDT_NTORS,LDT_PRD,LDC_VOL,LDC_NCHIR,LDP_DEV,LDP_DOBS *,LDP_NPLAN,LDP_NATOM,LDP_ATOM,L1L_NATM,L1L_NHATM,L1A_CHARG *,L1A_X,L1A_Y,L1A_Z,L1A_LENGTH,L1A_THETA,L1A_PHI,L1A_NATOM *,L1A_NHATOM,L1A_NDUMMY,L1A_IGATM,L1A_ISTART,L1A_IFINISH *,L1A_INEW,L1A_IOLD,L1A_ICR,L1A_NDIST,L1A_NEXTR,L1A_IEXTR *,L1A_TEXTR,L1A_CONN,L1A_LENCON,L1A_IBACK,L1A_IFORW,L1A_ICHEM *,L1A_NRING,L1A_RING_ID,L1A_RING_ORD,L1A_RING_FLAT *,L1A_ICHIR,L1A_SF_ID,L1A_I2START *,L1A_I2FINISH,L1N_NCONN,L1N_I1ATM,L1N_I2ATM,L1B_VAL,L1B_DEV *,L1B_VOBS,L1B_EVAL,L1B_NBOND,L1B_I1ATM,L1B_I2ATM,L1G_VAL,L1G_DEV *,L1G_VOBS,L1G_EVAL,L1G_NANGL,L1G_I1ATM,L1G_I2ATM,L1G_I3ATM *,L1T_VAL,L1T_DEV,L1T_VOBS,L1T_EVAL,L1T_NTORS,L1T_PRD,L1T_I1ATM *,L1T_I2ATM,L1T_I3ATM,L1T_I4ATM,L1C_VOL,L1C_VOBS,L1C_EVOL,L1C_NCHIR *,L1C_I1ATM,L1C_I2ATM,L1C_I3ATM,L1C_I4ATM,L1C_I5ATM *,L1C_I6ATM,L1C_I7ATM,L1C_I8ATM,L1C_I9ATM,L1P_DEV,L1P_DOBS *,L1P_EDEV,L1P_NPLAN,L1P_NATOM,L1P_IATOM,L1P_ATOM,L1P_FLAG *,L2L_NATM,L2L_NHATM,L2A_CHARG,L2A_X,L2A_Y,L2A_Z,L2A_LENGTH *,L2A_THETA,L2A_PHI,L2A_NATOM,L2A_NHATOM,L2A_NDUMMY,L2A_IGATM *,L2A_ISTART,L2A_IFINISH,L2A_INEW,L2A_IOLD,L2A_ICR,L2A_NDIST *,L2A_NEXTR,L2A_IEXTR,L2A_TEXTR,L2A_CONN,L2A_LENCON,L2A_IBACK *,L2A_IFORW,L2A_ICHEM,L2A_NRING,L2A_RING_ID,L2A_RING_ORD,L2A_SF_ID *,L2A_I2START,L2A_I2FINISH,L2N_NCONN,L2N_I1ATM,L2N_I2ATM *,L2B_VAL,L2B_DEV,L2B_VOBS,L2B_EVAL,L2B_NBOND,L2B_I1ATM,L2B_I2ATM *,L2G_VAL,L2G_DEV,L2G_VOBS,L2G_EVAL,L2G_NANGL,L2G_I1ATM,L2G_I2ATM *,L2G_I3ATM,L2T_VAL,L2T_DEV,L2T_VOBS,L2T_EVAL,L2T_NTORS,L2T_PRD *,L2T_I1ATM,L2T_I2ATM,L2T_I3ATM,L2T_I4ATM,L2C_VOL,L2C_VOBS *,L2C_EVOL,L2C_NCHIR,L2C_I1ATM,L2C_I2ATM,L2C_I3ATM,L2C_I4ATM *,L2C_I5ATM,L2C_I6ATM,L2C_I7ATM,L2C_I8ATM,L2C_I9ATM *,L2P_DEV,L2P_DOBS,L2P_EDEV,L2P_NPLAN,L2P_NATOM,L2P_IATOM,L2P_ATOM *,L2P_FLAG,C1_XYZ,C1_CSD,C1_BISO,C1_BSD,C1_ANIS,C1_ASD,C1_OCC *,C1_OSD,C1_USER,C1_NATOM,C1_NALT,C1_IGLOBAL,C1_IALT,C1_IGATM *,C1_IRES,C1_IGRES,C1_ICH,C1_SF_ID,C1_SEG *,S1_VDW,S1_ION,S1_CHAR,S1_DIST *,S1_THT,S1_PSI,S1_INEW,S1_IOLD,S1_ILIB,S1_ICRD,S1_NDIST,S1_NEXTR *,S1_IEXTR,S1_CONN,S1_LENCON,S1_IBACK,S1_IFORW,S1_ICHEM,S1_ISTART *,S1_IFINISH,S1_CONN_S,S1_CONN_F,C2_XYZ,C2_CSD,C2_BISO,C2_BSD *,C2_ANIS,C2_ASD,C2_OCC,C2_OSD,C2_USER,C2_NATOM,C2_NALT,C2_IGLOBAL *,C2_IALT,C2_IGATM,C2_IRES,C2_IGRES,C2_ICH,C2_SF_ID,C2_SEG *,S2_VDW *,S2_ION,S2_CHAR,S2_DIST,S2_THT,S2_PSI,S2_INEW,S2_IOLD,S2_ILIB *,S2_ICRD,S2_NDIST,S2_NEXTR,S2_IEXTR,S2_CONN,S2_LENCON,S2_IBACK *,S2_IFORW,S2_ICHEM,S2_ISTART,S2_IFINISH,S2_CONN_S,S2_CONN_F *,LSF_NASYMB,LSF_NE,LSF_A1,LSF_A2,LSF_A3,LSF_A4,LSF_B1,LSF_B2 *,LSF_B3,LSF_B4,LSF_C,LSF_FI,LSF_FII,LSF_RAD,LSO_NSYM,N_STOR *,IFLAG_STOR,ICONN_ATOM_IND,X_STOR,Y_STOR,Z_STOR,BOND_IDL *,LEA_WEIGHT,LEA_RADIUS,LEA_HRADIUS,LEA_POLAR,LEA_HPOLAR *,LEA_IRADIUS,LEA_VALENCY,LEA_SP,LEA_NATOM,LEA_IATOM *,LEB_CONST,LEB_LENGTH *,LEB_NBOND,LEB_IBOND,LEB_I1ATM,LEB_I2ATM,LEG_CONST,LEG_ANGLE *,LEG_NANGL,LEG_IANGL,LEG_I1ATM,LEG_I2ATM,LEG_I3ATM *,LET_CONST,LET_ANGLE,LET_NTORS,LET_ITORS,LET_PRD,LEW_EMIN *,LEW_RMIN,LEW_NCONT,LEW_ICONT,LEH_EMIN,LEH_DIST,LEH_NHBOND *,LEH_IHBOND,LES_NSYN,LES_ISYN,LMX_NMON,LMX_NATOM,LML_MNAME *,LML_MNAME2,LML_CODE1,LML_NAME,LML_FORM,LML_TYPE,LML_MODE *,LML_FUSE,LML_PRSNT,LMS_MOD,LMS_ATOM,LMS_AATOM,LMS_MNAME *,LMS_MNAME2,LMS_AMNAME,LMS_AMNAME2,LMS_FLAG,LDR_MOD,LDR_TYPE *,LDR_MNAME,LDR_SMNAME,LDR_MNAME2,LDR_SMNAME2,LDR_NAME,LRL_MON *,LRL_LINK,LMA_BACK,LMA_TYPE,LMA_FORW,LMA_MNAME,LMA_MNAME2 *,LMA_ANAME,LMA_SYMB,LMA_CHEM,LMA_COOR_FLAG,LMN_1ATM,LMN_2ATM *,LMN_MNAME,LMN_TYPE,LMB_1ATM,LMB_2ATM,LMB_MNAME,LMB_MNAME2 *,LMB_TYPE,LMG_1ATM,LMG_2ATM,LMG_3ATM,LMG_MNAME,LMG_MNAME2 *,LMT_1ATM,LMT_2ATM,LMT_3ATM,LMT_4ATM,LMT_MNAME,LMT_MNAME2 *,LMT_LABEL,LMC_1ATM,LMC_2ATM,LMC_3ATM,LMC_4ATM *,LMC_5ATM,LMC_6ATM,LMC_7ATM,LMC_8ATM,LMC_9ATM,LMC_MNAME *,LMC_MNAME2,LMC_SIGN,LMC_FLAG,LMP_MNAME,LMP_MNAME2,LMP_LABEL *,LLL_TYPE1,LLL_TYPE2,LLL_MON1,LLL_MON2,LLL_MON12,LLL_MON22 *,LLL_MOD1,LLL_MOD2,LLL_DETAIL,LLL_LNAME,LLL_CODE1,LLL_FUSE *,lll_user *,LLN_ATOM,LLN_BACK,LLN_BTYPE,LLN_FORW,LLN_1ATM,LLN_2ATM *,LLN_TYPE,LLN_LNAME,LLA_ATOM,LLA_BACK,LLA_FORW,LLA_LNAME *,LLB_1ATM,LLB_2ATM,LLB_LNAME,LLB_TYPE,LLG_1ATM,LLG_2ATM,LLG_3ATM *,LLG_LNAME,LLT_1ATM,LLT_2ATM,LLT_3ATM,LLT_4ATM,LLT_LNAME,LLT_LABEL *,LLC_1ATM,LLC_2ATM,LLC_3ATM,LLC_4ATM,LLC_LNAME,LLC_SIGN,LLP_LNAME *,LLP_LABEL,LDL_DETAIL,LDL_TYPE,LDL_MNAME,LDL_COMP,LDL_FUSE *,LMR_COMP,LMR_COMP2,LMR_MNAME,LMR_DETAIL,LMR_TYPE,LDA_MNAME *,LDA_ANAME,LDA_ANEW,LDA_SYMB,LDA_CHEM,LDA_FUNCT,LDN_ATOM,LDN_BACK COMMON /R2_SCRATCH/ * LDN_BTYPE,LDN_FORW,LDN_FUNCT,LDN_1ATM,LDN_2ATM,LDN_MNAME,LDN_TYPE *,LDB_1ATM,LDB_2ATM,LDB_MNAME,LDB_TYPE,LDB_FUNCT,LDG_1ATM,LDG_2ATM *,LDG_3ATM,LDG_MNAME,LDG_FUNCT,LDT_1ATM,LDT_2ATM,LDT_3ATM,LDT_4ATM *,LDT_MNAME,LDT_LABEL,LDT_FUNCT,LDC_1ATM,LDC_2ATM,LDC_3ATM *,LDC_4ATM,LDC_5ATM,LDC_6ATM,LDC_7ATM,LDC_8ATM,LDC_9ATM *,LDC_MNAME,LDC_SIGN,LDC_FUNCT,LDP_MNAME,LDP_LABEL *,LDP_FUNCT,L1L_MNAME,L1L_MNAME2,L1L_CODE1,L1L_NAME,L1L_FORM *,L1L_TYPE,L1L_MODE,L1L_FUSE,L1L_HFLAG,L1L_PRSNT,L1A_BACK,L1A_TYPE *,L1A_FORW,L1A_ANAME,L1A_SYMB,L1A_CHEM,L1A_ATYPE,L1A_COOR_FLAG *,L1A_ID_PSI,L1N_1ATM,L1N_2ATM,L1N_TYPE,L1B_1ATM,L1B_2ATM,L1B_TYPE *,L1B_FLAG,L1G_1ATM,L1G_2ATM,L1G_3ATM,L1G_FLAG,L1T_1ATM,L1T_2ATM *,L1T_3ATM,L1T_4ATM,L1T_LABEL,L1T_FLAG,L1C_1ATM,L1C_2ATM,L1C_3ATM *,L1C_4ATM,L1C_5ATM,L1C_6ATM,L1C_7ATM,L1C_8ATM,L1C_9ATM *,L1C_SIGN,L1C_FLAG,L1P_LABEL,L2L_MNAME,L2L_MNAME2 *,L2L_CODE1,L2L_NAME,L2L_FORM,L2L_TYPE,L2L_MODE,L2L_FUSE,L2L_HFLAG *,L2L_PRSNT,L2A_BACK,L2A_TYPE,L2A_FORW,L2A_ANAME,L2A_SYMB,L2A_CHEM *,L2A_ATYPE,L2A_COOR_FLAG,L2A_ID_PSI,L2N_1ATM,L2N_2ATM,L2N_TYPE *,L2B_1ATM,L2B_2ATM,L2B_TYPE,L2B_FLAG,L2G_1ATM,L2G_2ATM,L2G_3ATM *,L2G_FLAG,L2T_1ATM,L2T_2ATM,L2T_3ATM,L2T_4ATM,L2T_LABEL,L2T_FLAG *,L2C_1ATM,L2C_2ATM,L2C_3ATM,L2C_4ATM,L2C_5ATM,L2C_6ATM,L2C_7ATM *,L2C_8ATM,L2C_9ATM,L2C_SIGN,L2C_FLAG,L2P_LABEL *,C1_ANAME,C1_ANAME_INP,C1_ASYMB,C1_ATYPE,C1_ALT,C1_CORR *,C1_BTYPE,C1_RNAME *,C1_CODE1,C1_PNUM,C1_RTYPE,C1_S_TERM,C1_F_TERM,C1_FSC,C1_FSA *,C1_FUS,C1_HFLAG *,S1_BACK,S1_FORW,S1_CHEM,S1_HBT,S1_ID_PSI,S1_FTREE *,C2_ANAME,C2_ANAME_INP,C2_ASYMB,C2_ATYPE,C2_ALT,C2_CORR *,C2_BTYPE,C2_RNAME *,C2_CODE1,C2_PNUM,C2_RTYPE,C2_S_TERM,C2_F_TERM,C2_FSC,C2_FSA *,C2_FUS,C2_HFLAG *,S2_BACK,S2_FORW,S2_CHEM,S2_HBT,S2_ID_PSI,S2_FTREE *,LSF_ATOM,LSF_ELEMENT,LSO_SYMOP,ATOM_STOR *,LEA_ANAME,LEA_ENAME,LEA_HTYPE,LEA_TYPE *,LEB_1ATM,LEB_2ATM,LEB_TYPE,LEG_1ATM,LEG_2ATM,LEG_3ATM *,LET_1ATM,LET_2ATM,LET_3ATM,LET_4ATM,LET_LABEL *,LEW_1ATM,LEW_2ATM,LEW_HFLAG *,LEH_1ATM,LEH_2ATM,LES_ATYP,LES_STYP *,LMX_MNAME,LMX_INDEX,LMX_CONTENT,LMX_PAIR C=================================================================== C=================================================================== C C Minimal values of parameters depend on the program which uses those C common blocks, i.e. depend on the number of different kinds of C monomers are in the structure. C C=================================================================== C C Parameters of the library. C C=================================================================== C Library of monomers. C c PARAMETER (MAXMLIST = 1300 ) c PARAMETER (MAXMMON = 1300 ) c PARAMETER (MAXMATM = 40 * MAXMMON ) c PARAMETER (MAXMCNN = MAXMMON * 20 ) c PARAMETER (MAXMBND = MAXMATM * 2 ) c PARAMETER (MAXMANG = 2 * MAXMATM ) c PARAMETER (MAXMTOR = MAXMATM ) c PARAMETER (MAXMCHR = 3 * MAXMMON ) c PARAMETER (MAXMPLN = 2 * MAXMMON ) c PARAMETER (MAXMAPL = 50 ) c c PARAMETER (MAXASYMB = 30 ) c PARAMETER (MAXNSYM = 96 ) C C PARAMETER (MAXETYP = 50 ) C C --------- C MAXMLIST - max number of monomers in the library list, i.e. C list of all monomer in the library. C MAXMMON - max number of kind of monomers which be used. C MAXMATM - max number of atoms in the all used kinds of monomers C MAXMBND - max number of bonds in the all used kinds of monomers C MAXMANG - max number of angles in the all used kinds of monomers C MAXMTOR - max number of torsion angles in the all used kinds of monomers C MAXMCHR - max number of chiralities in the all used kinds of monomers C MAXMPLN - max number of plans in the all used kinds of monomers C MAXMAPL - max number of atoms in the plan. C MAXASYMB - max number of different kind of atom / for atom. scatt. SF/ C MAXNSYM - max number of cryst. symmetry operators. C C MAXETYP - max number of different chemical types of atom C C --------- c PARAMETER (MAXLLNK = 300) c PARAMETER (MAXLATM = 30 * MAXLLNK ) c PARAMETER (MAXLCNN = MAXLATM ) c PARAMETER (MAXLBND = MAXLATM ) c PARAMETER (MAXLANG = 2 * MAXLATM ) c PARAMETER (MAXLTOR = MAXLATM ) c PARAMETER (MAXLCHR = 3 * MAXLLNK ) c PARAMETER (MAXLPLN = 2 * MAXLLNK ) c PARAMETER (MAXLAPL = 50 ) C --------- C MAXLLNK - max number of link's type in the library. C MAXLATM C MAXLBND C MAXLANG C MAXLTOR C MAXLCHR C MAXLPLN C MAXLAPL C --------- c PARAMETER (MAXDMDF = 300) c PARAMETER (MAXDATM = 30 * MAXDMDF ) c PARAMETER (MAXDCNN = MAXDATM ) c PARAMETER (MAXDBND = MAXDATM ) c PARAMETER (MAXDANG = 2 * MAXDATM ) c PARAMETER (MAXDTOR = MAXDATM ) c PARAMETER (MAXDCHR = 3 * MAXDMDF ) c PARAMETER (MAXDPLN = 2 * MAXDMDF ) c PARAMETER (MAXDAPL = 50 ) C --------- C MAXDMDF - max number of modification's type in the library. C MAXDATM C MAXDBND C MAXDANG C MAXDTOR C MAXDCHR C MAXDPLN C MAXDAPL C =========================================================== C Library of energetic parameters. C c PARAMETER (MAXETYP = 300 ) c PARAMETER (MAXBTYP = 500 ) c PARAMETER (MAXWTYP = 500 ) c PARAMETER (MAXHTYP = 300 ) c PARAMETER (MAXATYP =1500 ) c PARAMETER (MAXTTYP = 500 ) C C --------- C C MAXETYP - max number of different chemical types of atom C MAXBTYP - max number of different types of bond C MAXWTYP - max number of different types of VDW contact C MAXHTYP - max number of different types of H-bond C MAXATYP - max number of different types of angle C MAXTTYP - max number of different types of torsion angle C C=================================================================== C C PARAMETER (MAXMLIST = 200 ) C PARAMETER (MAXMMON = 100 ) C PARAMETER (MAXMATM = 30 * MAXMMON ) C PARAMETER (MAXMBND = MAXMATM ) C PARAMETER (MAXMANG = 2 * MAXMATM ) C PARAMETER (MAXMTOR = MAXMATM ) C PARAMETER (MAXMCHR = 3 * MAXMMON ) C PARAMETER (MAXMPLN = 2 * MAXMMON ) C PARAMETER (MAXMAPL = 50 ) C C PARAMETER (MAXASYMB = 30 ) C PARAMETER (MAXNSYM = 96 ) C C PARAMETER (MAXETYP = 50 ) C C --------- C MAXMLIST - max number of monomers in the library list, i.e. C list of all monomer in the library. C MAXMMON - max number of kind of monomers which be used. C MAXMATM - max number of atoms in the all used kinds of monomers C MAXMBND - max number of bonds in the all used kinds of monomers C MAXMANG - max number of angles in the all used kinds of monomers C MAXMTOR - max number of torsion angles in the all used kinds of monomers C MAXMCHR - max number of chiralities in the all used kinds of monomers C MAXMPLN - max number of plans in the all used kinds of monomers C MAXMAPL - max number of atoms in the plan. C MAXASYMB - max number of different kind of atom / for atom. scatt. SF/ C MAXNSYM - max number of cryst. simmetry operators. C C MAXETYP - max number of different chemical types of atom C C=================================================================== C=================================================================== C ---------- c COMMON /LBM_LIST/ c c * LML_NMON,LML_IMON,LML_ISYN,LML_IMMON,LML_ILMON,LML_IDER c *,LML_NPRSNT,LML_PASS,LML_IATOM,LML_ICONN,LML_IBOND,LML_ITHET c *,LML_ITORS,LML_IPLAN,LML_ICHIR,LML_NATM,LML_NHATM c c *,LML_MNAME,LML_MNAME2,LML_CODE1,LML_NAME,LML_FORM c *,LML_TYPE,LML_MODE,LML_FUSE,LML_PRSNT c INTEGER LBM_LIST_SIZE_I PARAMETER (LBM_LIST_SIZE_I = MAXMLIST*14 + 2) INTEGER LBM_LIST_SIZE_C PARAMETER (LBM_LIST_SIZE_C = MAXMLIST*139 ) INTEGER*4 LML_NMON INTEGER*4 LML_IMON INTEGER*4 LML_PASS (MAXMLIST) INTEGER*4 LML_IATOM (MAXMLIST) INTEGER*4 LML_ISYN (MAXMLIST) INTEGER*4 LML_IDER (MAXMLIST) INTEGER*4 LML_IMMON (MAXMLIST) INTEGER*4 LML_ILMON (MAXMLIST) INTEGER*4 LML_ICONN (MAXMLIST) INTEGER*4 LML_IBOND (MAXMLIST) INTEGER*4 LML_ITHET (MAXMLIST) INTEGER*4 LML_ITORS (MAXMLIST) INTEGER*4 LML_IPLAN (MAXMLIST) INTEGER*4 LML_ICHIR (MAXMLIST) INTEGER*4 LML_NATM (MAXMLIST) INTEGER*4 LML_NHATM (MAXMLIST) CHARACTER LML_MNAME (MAXMLIST) * 16 CHARACTER LML_MNAME2(MAXMLIST) * 16 CHARACTER LML_NAME (MAXMLIST) *48 CHARACTER LML_FORM (MAXMLIST) *48 CHARACTER LML_CODE1 (MAXMLIST) * 1 CHARACTER LML_TYPE (MAXMLIST) *16 CHARACTER LML_MODE (MAXMLIST) * 16 CHARACTER LML_FUSE (MAXMLIST) * 1 CHARACTER LML_PRSNT (MAXMLIST) * 1 C LML_NMON - number of monomers. C LML_IMON - current monomer's number C LML_IATOM - pointer to atom's array C LML_IBOND - pointer to bond's array C LML_ITHET - pointer to angle's array C LML_ITORS - pointer to torsion's array C LML_IPLAN - pointer to plan's array C LML_ICHIR - pointer to chirality's array C LML_NATM - number of atoms C LML_NHATM number of non-hydrogen atoms C LML_MNAME - monomer's name C LML_CODE1 - one letter's code C LML_NAME - full name of monomer C LML_FORM - formule C LML_TYPE - type of monomer: 'L-peptide','DNA','RNA','non-polymer','solvent' C LML_MODE - C LML_FUSE - flag 'Y' or 'N'. Will monomer be used. C ---------- C ---------- c COMMON /LBM_INDEX/ c c * LMX_NMON,LMX_NATOM c c *,LMX_MNAME,LMX_INDEX,LMX_CONTENT c INTEGER LBM_INDX_SIZE_I PARAMETER (LBM_INDX_SIZE_I = MAXMLIST*1 + 1) INTEGER LBM_INDX_SIZE_C PARAMETER (LBM_INDX_SIZE_C = MAXMLIST*86) INTEGER*4 LMX_NMON INTEGER*4 LMX_NATOM (MAXMLIST) CHARACTER LMX_MNAME (MAXMLIST) * 16 CHARACTER LMX_INDEX (MAXMLIST) * 24 CHARACTER LMX_CONTENT(MAXMLIST) * 30 CHARACTER LMX_PAIR (MAXMLIST) * 24 C ---------- c COMMON /LBM_SYNO/ c c * LMS_NSYN,LMS_ISYN,LMS_NEW c c *,LMS_MOD,LMS_ATOM,LMS_AATOM,LMS_MNAME,LMS_MNAME2,LMS_AMNAME c *,LMS_AMNAME2,LMS_FLAG c INTEGER LBM_SYNO_SIZE_I PARAMETER (LBM_SYNO_SIZE_I = 3 ) INTEGER LBM_SYNO_SIZE_C PARAMETER (LBM_SYNO_SIZE_C = MAXMLIST*49 ) INTEGER*4 LMS_NSYN INTEGER*4 LMS_ISYN,LMS_NEW CHARACTER LMS_MNAME (MAXMLIST)*16 CHARACTER LMS_MNAME2 (MAXMLIST)*16 CHARACTER LMS_ATOM (MAXMLIST)*4 CHARACTER LMS_MOD (MAXMLIST)*16 CHARACTER LMS_AMNAME (MAXMLIST)*16 CHARACTER LMS_AMNAME2(MAXMLIST)*16 CHARACTER LMS_AATOM (MAXMLIST)*4 CHARACTER LMS_FLAG (MAXMLIST)*1 C ---------- c COMMON /LBM_DERI/ c c * LDR_NDER,LDR_IDER c c *,LDR_MOD,LDR_TYPE,LDR_MNAME,LDR_SMNAME,LDR_MNAME2 c *,LDR_SMNAME2,LDR_NAME c INTEGER LBM_DERI_SIZE_I PARAMETER (LBM_DERI_SIZE_I = 2 ) INTEGER LBM_DERI_SIZE_C PARAMETER (LBM_DERI_SIZE_C = MAXMLIST*104 ) INTEGER*4 LDR_NDER INTEGER*4 LDR_IDER CHARACTER LDR_MNAME (MAXMLIST)* 16 CHARACTER LDR_SMNAME (MAXMLIST)* 16 CHARACTER LDR_MNAME2 (MAXMLIST)* 16 CHARACTER LDR_SMNAME2(MAXMLIST)* 16 CHARACTER LDR_MOD (MAXMLIST)* 16 CHARACTER LDR_TYPE (MAXMLIST)*16 CHARACTER LDR_NAME (MAXMLIST)*48 C ---------- C COMMON /LBM_MOD/ LRM_NMON C * ,LRM_MON,LRM_MOD C INTEGER*4 LRM_NMON C CHARACTER LRM_MON (MAXMLIST)*3 C CHARACTER LRM_MOD (MAXMLIST)*16 C ---------- c COMMON /LBM_LINK/ c c * LRL_NMON c c *,LRL_MON,LRL_LINK c INTEGER LBM_LINK_SIZE_I PARAMETER (LBM_LINK_SIZE_I = 1 ) INTEGER LBM_LINK_SIZE_C PARAMETER (LBM_LINK_SIZE_C = MAXMLIST*16 ) INTEGER*4 LRL_NMON CHARACTER LRL_MON (MAXMLIST)*16 CHARACTER LRL_LINK (MAXMLIST)*16 C --------------------------------------------- c COMMON /LBM_ATOM/ c c * LMA_CHARG,LMA_X,LMA_Y,LMA_Z c *,LMA_NATOM,LMA_IATOM,LMA_SF_ID c c *,LMA_BACK,LMA_TYPE,LMA_FORW,LMA_MNAME,LMA_MNAME2 c *,LMA_ANAME,LMA_SYMB,LMA_CHEM,LMA_COOR_FLAG c INTEGER LBM_ATOM_SIZE_I PARAMETER (LBM_ATOM_SIZE_I = MAXMATM*5 +2 ) INTEGER LBM_ATOM_SIZE_C PARAMETER (LBM_ATOM_SIZE_C = MAXMATM*45 ) REAL LMA_CHARG(MAXMATM) REAL LMA_X (MAXMATM) REAL LMA_Y (MAXMATM) REAL LMA_Z (MAXMATM) INTEGER*4 LMA_NATOM INTEGER*4 LMA_IATOM INTEGER*4 LMA_SF_ID(MAXMATM) CHARACTER LMA_BACK (MAXMATM)*4 CHARACTER LMA_TYPE (MAXMATM)*16 CHARACTER LMA_FORW (MAXMATM)*4 CHARACTER LMA_MNAME (MAXMATM)*16 CHARACTER LMA_MNAME2 (MAXMATM)*16 CHARACTER LMA_ANAME (MAXMATM)*4 CHARACTER LMA_SYMB (MAXMATM)*4 CHARACTER LMA_CHEM (MAXMATM)*4 CHARACTER LMA_COOR_FLAG (MAXMATM)*1 C LMA_CHARG - C LMA_NATOM - C LMA_BACK - C LMA_FORW - C LMA_MNAME - C LMA_ANAME - C LMA_SYMB - C LMA_CHEM - C --------------------------------------------- c COMMON /LBM_CONN/ c c * LMN_NCONN c c *,LMN_1ATM,LMN_2ATM,LMN_MNAME,LMN_TYPE c INTEGER LBM_CONN_SIZE_I PARAMETER (LBM_CONN_SIZE_I = 1 ) INTEGER LBM_CONN_SIZE_C PARAMETER (LBM_CONN_SIZE_C = MAXMCNN*24 ) INTEGER*4 LMN_NCONN CHARACTER LMN_MNAME (MAXMCNN)*16 CHARACTER LMN_1ATM (MAXMCNN)*4 CHARACTER LMN_2ATM (MAXMCNN)*4 CHARACTER LMN_TYPE (MAXMCNN)*16 C C C ---------------------------------------------------- c COMMON /LBM_BOND/ c c * LMB_VAL,LMB_DEV,LMB_NBOND c c *,LMB_1ATM,LMB_2ATM,LMB_MNAME,LMB_MNAME2,LMB_TYPE c INTEGER LBM_BOND_SIZE_I PARAMETER (LBM_BOND_SIZE_I = MAXMBND*2 +1 ) INTEGER LBM_BOND_SIZE_C PARAMETER (LBM_BOND_SIZE_C = MAXMBND*32 ) REAL LMB_VAL (MAXMBND) REAL LMB_DEV (MAXMBND) INTEGER*4 LMB_NBOND CHARACTER LMB_1ATM (MAXMBND)*4 CHARACTER LMB_2ATM (MAXMBND)*4 CHARACTER LMB_MNAME (MAXMBND)*16 CHARACTER LMB_MNAME2(MAXMBND)*16 CHARACTER LMB_TYPE (MAXMBND)*16 C LMB_VAL C LMB_DEV C LMB_NBOND C LMB_1ATM C LMB_2ATM C LMB_MNAME C LMB_TYPE C --------------------------------------------- c COMMON /LBM_ANGL/ c c * LMG_VAL,LMG_DEV,LMG_NANGL c c *,LMG_1ATM,LMG_2ATM,LMG_3ATM,LMG_MNAME,LMG_MNAME2 c INTEGER LBM_ANGL_SIZE_I PARAMETER (LBM_ANGL_SIZE_I = MAXMANG*2 +1 ) INTEGER LBM_ANGL_SIZE_C PARAMETER (LBM_ANGL_SIZE_C = MAXMANG*28 ) REAL LMG_VAL (MAXMANG) REAL LMG_DEV (MAXMANG) INTEGER*4 LMG_NANGL CHARACTER LMG_1ATM (MAXMANG)*4 CHARACTER LMG_2ATM (MAXMANG)*4 CHARACTER LMG_3ATM (MAXMANG)*4 CHARACTER LMG_MNAME (MAXMANG)*16 CHARACTER LMG_MNAME2(MAXMANG)*16 C LMG_VAL C LMG_DEV C LMG_NANGL C LMG_1ATM C LMG_2ATM C LMG_3ATM C LMG_MNAME C --------------------------------------------- c COMMON /LBM_TORS/ c c * LMT_VAL,LMT_DEV,LMT_NTORS,LMT_PRD c c *,LMT_1ATM,LMT_2ATM,LMT_3ATM,LMT_4ATM,LMT_MNAME,LMT_MNAME2 c *,LMT_LABEL c INTEGER LBM_TORS_SIZE_I PARAMETER (LBM_TORS_SIZE_I = MAXMTOR*3 +1 ) INTEGER LBM_TORS_SIZE_C PARAMETER (LBM_TORS_SIZE_C = MAXMTOR*40 ) REAL LMT_VAL (MAXMTOR) REAL LMT_DEV (MAXMTOR) INTEGER*4 LMT_NTORS INTEGER*4 LMT_PRD (MAXMTOR) CHARACTER LMT_1ATM (MAXMTOR)*4 CHARACTER LMT_2ATM (MAXMTOR)*4 CHARACTER LMT_3ATM (MAXMTOR)*4 CHARACTER LMT_4ATM (MAXMTOR)*4 CHARACTER LMT_MNAME (MAXMTOR)*16 CHARACTER LMT_MNAME2(MAXMTOR)*16 CHARACTER LMT_LABEL (MAXMTOR)*16 C LMT_VAL C LMT_DEV C LMT_NTORS C LMT_PRD C LMT_1ATM C LMT_2ATM C LMT_3ATM C LMT_4ATM C LMT_MNAME C LMT_LABEL C --------------------------------------------- c COMMON /LBM_CHIR/ c c * LMC_NCHIR c c *,LMC_1ATM,LMC_2ATM,LMC_3ATM,LMC_4ATM,LMC_MNAME,LMC_MNAME2 c *,LMC_SIGN,LMC_FLAG c INTEGER LBM_CHIR_SIZE_I PARAMETER (LBM_CHIR_SIZE_I = 1 ) INTEGER LBM_CHIR_SIZE_C PARAMETER (LBM_CHIR_SIZE_C = MAXMBND*61 ) INTEGER*4 LMC_NCHIR CHARACTER LMC_1ATM (MAXMCHR)*4 CHARACTER LMC_2ATM (MAXMCHR)*4 CHARACTER LMC_3ATM (MAXMCHR)*4 CHARACTER LMC_4ATM (MAXMCHR)*4 CHARACTER LMC_5ATM (MAXMCHR)*4 CHARACTER LMC_6ATM (MAXMCHR)*4 CHARACTER LMC_7ATM (MAXMCHR)*4 CHARACTER LMC_8ATM (MAXMCHR)*4 CHARACTER LMC_9ATM (MAXMCHR)*4 CHARACTER LMC_MNAME (MAXMCHR)*16 CHARACTER LMC_MNAME2(MAXMCHR)*16 CHARACTER LMC_SIGN (MAXMCHR)*16 CHARACTER LMC_FLAG (MAXMCHR)*1 C LMC_NCHIR C LMC_1ATM C LMC_2ATM C LMC_3ATM C LMC_4ATM C LMC_MNAME C LMC_SIGN C --------------------------------------------- c COMMON /LBM_PLAN/ c c * LMP_DEV,LMP_NPLAN,LMP_NATOM,LMP_ATOM c c *,LMP_MNAME,LMP_MNAME2,LMP_LABEL c INTEGER LBM_PLAN_SIZE_I PARAMETER (LBM_PLAN_SIZE_I = MAXMAPL*MAXMPLN*2 + MAXMPLN + 1 ) INTEGER LBM_PLAN_SIZE_C PARAMETER (LBM_PLAN_SIZE_C = MAXMPLN*24 ) REAL LMP_DEV (MAXMAPL,MAXMPLN) INTEGER*4 LMP_NPLAN INTEGER*4 LMP_NATOM (MAXMPLN) INTEGER*4 LMP_ATOM (MAXMAPL,MAXMPLN) CHARACTER LMP_MNAME (MAXMPLN)*16 CHARACTER LMP_MNAME2(MAXMPLN)*16 CHARACTER LMP_LABEL (MAXMPLN)*16 C LMP_DEV C LMP_NPLAN C LMP_NATOM C LMP_ATOM C LMP_MNAME C LMP_LABEL C=================================================================== C C PARAMETER (MAXLLNK = 10 ) C PARAMETER (MAXLATM = 30 * MAXLLNK ) C PARAMETER (MAXLBND = MAXLATM ) C PARAMETER (MAXLANG = 2 * MAXLATM ) C PARAMETER (MAXLTOR = MAXLATM ) C PARAMETER (MAXLCHR = 3 * MAXLLNK ) C PARAMETER (MAXLPLN = 2 * MAXLLNK ) C PARAMETER (MAXLAPL = 6 ) C --------- C MAXLLNK C MAXLATM C MAXLBND C MAXLANG C MAXLTOR C MAXLCHR C MAXLPLN C MAXLAPL C ------------------------------------------- c COMMON /LBL_LIST/ c c * LLL_NLINK,LLL_ILINK,LLL_ICONN,LLL_IATOM,LLL_IBOND,LLL_ITHET c *,LLL_ITORS,LLL_IPLAN,LLL_ICHIR,LLL_FLAG1,LLL_FLAG2 c c *,LLL_TYPE1,LLL_TYPE2,LLL_MON1,LLL_MON2,LLL_MON12,LLL_MON22 c *,LLL_MOD1,LLL_MOD2,LLL_DETAIL,LLL_LNAME,LLL_CODE1,LLL_FUSE c INTEGER LBL_LIST_SIZE_I PARAMETER (LBL_LIST_SIZE_I = MAXLLNK*9 + 2 ) INTEGER LBL_LIST_SIZE_C PARAMETER (LBL_LIST_SIZE_C = MAXLLNK*122 ) INTEGER*4 LLL_NLINK INTEGER*4 LLL_ILINK INTEGER*4 LLL_ICONN (MAXLLNK) INTEGER*4 LLL_IATOM (MAXLLNK) INTEGER*4 LLL_IBOND (MAXLLNK) INTEGER*4 LLL_ITHET (MAXLLNK) INTEGER*4 LLL_ITORS (MAXLLNK) INTEGER*4 LLL_IPLAN (MAXLLNK) INTEGER*4 LLL_ICHIR (MAXLLNK) INTEGER*4 LLL_FLAG1 (MAXLLNK) INTEGER*4 LLL_FLAG2 (MAXLLNK) CHARACTER LLL_MON1 (MAXLLNK)* 16 CHARACTER LLL_MON2 (MAXLLNK)* 16 CHARACTER LLL_MON12 (MAXLLNK)* 16 CHARACTER LLL_MON22 (MAXLLNK)* 16 CHARACTER LLL_MOD1 (MAXLLNK)* 16 CHARACTER LLL_MOD2 (MAXLLNK)* 16 CHARACTER LLL_TYPE1 (MAXLLNK)* 16 CHARACTER LLL_TYPE2 (MAXLLNK)* 16 CHARACTER LLL_CODE1 (MAXLLNK)* 1 CHARACTER LLL_DETAIL(MAXLLNK)*48 CHARACTER LLL_LNAME (MAXLLNK)* 16 character lll_user (maxllnk)* 1 CHARACTER LLL_FUSE (MAXLLNK)* 1 C LLL_NLINK - C LLL_LNAME - C --------------------------------------------- c COMMON /LBL_CONN/ c c * LLN_NCONN,LLN_ICONN,LLN_FATOM,LLN_FBACK,LLN_FFORW c *,LLN_F1ATM,LLN_F2ATM c c *,LLN_ATOM,LLN_BACK,LLN_BTYPE,LLN_FORW,LLN_1ATM,LLN_2ATM c *,LLN_TYPE,LLN_LNAME c INTEGER LBL_CONN_SIZE_I PARAMETER (LBL_CONN_SIZE_I = MAXLCNN*5 + 2 ) INTEGER LBL_CONN_SIZE_C PARAMETER (LBL_CONN_SIZE_C = MAXLCNN*44 ) INTEGER*4 LLN_NCONN,LLN_ICONN INTEGER*4 LLN_FATOM (MAXLCNN) INTEGER*4 LLN_FBACK (MAXLCNN) INTEGER*4 LLN_FFORW (MAXLCNN) INTEGER*4 LLN_F1ATM (MAXLCNN) INTEGER*4 LLN_F2ATM (MAXLCNN) CHARACTER LLN_ATOM (MAXLCNN)*4 CHARACTER LLN_BACK (MAXLCNN)*4 CHARACTER LLN_BTYPE (MAXLCNN)*16 CHARACTER LLN_FORW (MAXLCNN)*4 CHARACTER LLN_1ATM (MAXLCNN)*4 CHARACTER LLN_2ATM (MAXLCNN)*4 CHARACTER LLN_TYPE (MAXLCNN)*16 CHARACTER LLN_LNAME (MAXLCNN)*16 C --------------------------------------------- c COMMON /LBL_ATOM/ c c * LLA_NATOM,LLA_FATOM,LLA_FBACK,LLA_FFORW c c *,LLA_ATOM,LLA_BACK,LLA_FORW,LLA_LNAME c INTEGER LBL_ATOM_SIZE_I PARAMETER (LBL_ATOM_SIZE_I = MAXLATM*3 + 1 ) INTEGER LBL_ATOM_SIZE_C PARAMETER (LBL_ATOM_SIZE_C = MAXLATM*20 ) INTEGER*4 LLA_NATOM INTEGER*4 LLA_FATOM (MAXLATM) INTEGER*4 LLA_FBACK (MAXLATM) INTEGER*4 LLA_FFORW (MAXLATM) CHARACTER LLA_ATOM (MAXLATM)*4 CHARACTER LLA_BACK (MAXLATM)*4 CHARACTER LLA_FORW (MAXLATM)*4 CHARACTER LLA_LNAME (MAXLATM)*16 C LLA_NATOM C LLA_FATOM C LLA_ATOM C LLA_FBACK C LLA_BACK C LLA_FFORW C LLA_FORW C LLA_LNAME C --------------------------------------------- c COMMON /LBL_BOND/ c c * LLB_VAL,LLB_DEV,LLB_VOBS,LLB_NBOND,LLB_F1ATM,LLB_F2ATM c c *,LLB_1ATM,LLB_2ATM,LLB_LNAME,LLB_TYPE c INTEGER LBL_BOND_SIZE_I PARAMETER (LBL_BOND_SIZE_I = MAXLBND*5 + 1 ) INTEGER LBL_BOND_SIZE_C PARAMETER (LBL_BOND_SIZE_C = MAXLBND*24 ) REAL LLB_VAL (MAXLBND) REAL LLB_VOBS (MAXLBND) REAL LLB_DEV (MAXLBND) INTEGER*4 LLB_NBOND INTEGER*4 LLB_F1ATM (MAXLBND) INTEGER*4 LLB_F2ATM (MAXLBND) CHARACTER LLB_1ATM (MAXLBND)*4 CHARACTER LLB_2ATM (MAXLBND)*4 CHARACTER LLB_LNAME (MAXLBND)*16 CHARACTER LLB_TYPE (MAXLBND)*16 C LLB_VAL C LLB_DEV C LLB_NBOND C LLB_F1ATM C LLB_1ATM C LLB_F2ATM C LLB_2ATM C LLB_LNAME C LLB_TYPE C --------------------------------------------- c COMMON /LBL_ANGL/ c c * LLG_VAL,LLG_DEV,LLG_VOBS,LLG_NANGL,LLG_F1ATM,LLG_F2ATM c *,LLG_F3ATM c c *,LLG_1ATM,LLG_2ATM,LLG_3ATM,LLG_LNAME c INTEGER LBL_ANGL_SIZE_I PARAMETER (LBL_ANGL_SIZE_I = MAXLANG*6 + 1 ) INTEGER LBL_ANGL_SIZE_C PARAMETER (LBL_ANGL_SIZE_C = MAXLANG*20 ) REAL LLG_VAL (MAXLANG) REAL LLG_VOBS (MAXLANG) REAL LLG_DEV (MAXLANG) INTEGER*4 LLG_NANGL INTEGER*4 LLG_F1ATM (MAXLANG) INTEGER*4 LLG_F2ATM (MAXLANG) INTEGER*4 LLG_F3ATM (MAXLANG) CHARACTER LLG_1ATM (MAXLANG)*4 CHARACTER LLG_2ATM (MAXLANG)*4 CHARACTER LLG_3ATM (MAXLANG)*4 CHARACTER LLG_LNAME (MAXLANG)*16 C LLG_VAL C LLG_DEV C LLG_NANGL C LLG_F1ATM C LLG_1ATM C LLG_F2ATM C LLG_2ATM C LLG_F3ATM C LLG_3ATM C LLG_LNAME C --------------------------------------------- c COMMON /LBL_TORS/ c c * LLT_VAL,LLT_DEV,LLT_VOBS,LLT_NTORS,LLT_PRD c *,LLT_F1ATM,LLT_F2ATM,LLT_F3ATM,LLT_F4ATM c c *,LLT_1ATM,LLT_2ATM,LLT_3ATM,LLT_4ATM,LLT_LNAME,LLT_LABEL c INTEGER LBL_TORS_SIZE_I PARAMETER (LBL_TORS_SIZE_I = MAXLTOR*16 + 1 ) INTEGER LBL_TORS_SIZE_C PARAMETER (LBL_TORS_SIZE_C = MAXLTOR*32 ) REAL LLT_VAL (MAXLTOR) REAL LLT_VOBS (MAXLTOR) REAL LLT_DEV (MAXLTOR) INTEGER*4 LLT_NTORS INTEGER*4 LLT_PRD (MAXLTOR) INTEGER*4 LLT_F1ATM (MAXLTOR) INTEGER*4 LLT_F2ATM (MAXLTOR) INTEGER*4 LLT_F3ATM (MAXLTOR) INTEGER*4 LLT_F4ATM (MAXLTOR) CHARACTER LLT_1ATM (MAXLTOR)*4 CHARACTER LLT_2ATM (MAXLTOR)*4 CHARACTER LLT_3ATM (MAXLTOR)*4 CHARACTER LLT_4ATM (MAXLTOR)*4 CHARACTER LLT_LNAME (MAXLTOR)*16 CHARACTER LLT_LABEL (MAXLTOR)*16 C LLT_VAL C LLT_DEV C LLT_NTORS C LLT_PRD C LLT_F1ATM C LLT_1ATM C LLT_F2ATM C LLT_2ATM C LLT_F3ATM C LLT_3ATM C LLT_F4ATM C LLT_4ATM C LLT_LNAME C LLT_LABEL C --------------------------------------------- c COMMON /LBL_CHIR/ c c * LLC_VOL,LLC_NCHIR,LLC_F1ATM,LLC_F2ATM,LLC_F3ATM,LLC_F4ATM c c *,LLC_1ATM,LLC_2ATM,LLC_3ATM,LLC_4ATM,LLC_LNAME,LLC_SIGN c INTEGER LBL_CHIR_SIZE_I PARAMETER (LBL_CHIR_SIZE_I = MAXLCHR*5 + 1 ) INTEGER LBL_CHIR_SIZE_C PARAMETER (LBL_CHIR_SIZE_C = MAXLCHR*32 ) REAL LLC_VOL (MAXLCHR) INTEGER*4 LLC_NCHIR INTEGER*4 LLC_F1ATM (MAXLCHR) INTEGER*4 LLC_F2ATM (MAXLCHR) INTEGER*4 LLC_F3ATM (MAXLCHR) INTEGER*4 LLC_F4ATM (MAXLCHR) CHARACTER LLC_1ATM (MAXLCHR)*4 CHARACTER LLC_2ATM (MAXLCHR)*4 CHARACTER LLC_3ATM (MAXLCHR)*4 CHARACTER LLC_4ATM (MAXLCHR)*4 CHARACTER LLC_LNAME (MAXLCHR)*16 CHARACTER LLC_SIGN (MAXLCHR)*16 C LLC_NCHIR C LLC_F1ATM C LLC_1ATM C LLC_F2ATM C LLC_2ATM C LLC_F3ATM C LLC_3ATM C LLC_F4ATM C LLC_4ATM C LLC_LNAME C LLC_SIGN C --------------------------------------------- c COMMON /LBL_PLAN/ c c * LLP_DEV,LLP_DOBS,LLP_NPLAN,LLP_NATOM,LLP_ATOM,LLP_FATOM c c *,LLP_LNAME,LLP_LABEL c INTEGER LBL_PLAN_SIZE_I PARAMETER (LBL_PLAN_SIZE_I = MAXLAPL*MAXLPLN*4 + MAXLPLN + 1 ) INTEGER LBL_PLAN_SIZE_C PARAMETER (LBL_PLAN_SIZE_C = MAXLPLN*16 ) REAL LLP_DEV (MAXLAPL,MAXLPLN) REAL LLP_DOBS (MAXLAPL,MAXLPLN) INTEGER*4 LLP_NPLAN INTEGER*4 LLP_NATOM (MAXLPLN) INTEGER*4 LLP_FATOM (MAXLAPL,MAXLPLN) INTEGER*4 LLP_ATOM (MAXLAPL,MAXLPLN) CHARACTER LLP_LNAME (MAXLPLN)*16 CHARACTER LLP_LABEL (MAXLPLN)*16 C LLP_DEV C LLP_NPLAN C LLP_NATOM C LLP_FAT0M C LLP_AT0M C LLP_LNAME C LLP_LABEL C=================================================================== C C PARAMETER (MAXDMDF = 10 ) C PARAMETER (MAXDATM = 30 * MAXDMDF ) C PARAMETER (MAXDBND = MAXMATM ) C PARAMETER (MAXDANG = 2 * MAXMATM ) C PARAMETER (MAXDTOR = MAXMATM ) C PARAMETER (MAXDCHR = 3 * MAXDMDF ) C PARAMETER (MAXDPLN = 2 * MAXDMDF ) C PARAMETER (MAXDAPL = 6 ) C --------- C MAXDMDF C MAXDATM C MAXDBND C MAXDANG C MAXDTOR C MAXDCHR C MAXDPLN C MAXDAPL C ---------------------------------------------------------- c COMMON /LMD_LIST/ c c * LDL_NMOD,LDL_IMOD,LDL_IATOM,LDL_ICONN,LDL_IBOND,LDL_ITHET c *,LDL_ITORS,LDL_IPLAN,LDL_ICHIR,LDL_ORDER c c *,LDL_DETAIL,LDL_TYPE,LDL_MNAME,LDL_COMP,LDL_FUSE c INTEGER LMD_LIST_SIZE_I PARAMETER (LMD_LIST_SIZE_I = MAXDMDF*16 + 2 ) INTEGER LMD_LIST_SIZE_C PARAMETER (LMD_LIST_SIZE_C = MAXDMDF*73 ) INTEGER*4 LDL_NMOD INTEGER*4 LDL_IMOD INTEGER*4 LDL_IATOM (MAXDMDF) INTEGER*4 LDL_ICONN (MAXDMDF) INTEGER*4 LDL_IBOND (MAXDMDF) INTEGER*4 LDL_ITHET (MAXDMDF) INTEGER*4 LDL_ITORS (MAXDMDF) INTEGER*4 LDL_IPLAN (MAXDMDF) INTEGER*4 LDL_ICHIR (MAXDMDF) INTEGER*4 LDL_ORDER (MAXDMDF) C CHARACTER LDL_CODE1 (MAXDMDF)* 1 CHARACTER LDL_COMP (MAXDMDF)* 16 CHARACTER LDL_DETAIL (MAXDMDF)*48 C CHARACTER LDL_SUB_MOD (MAXDMDF)* 16 CHARACTER LDL_TYPE (MAXDMDF)* 16 CHARACTER LDL_MNAME (MAXDMDF)* 16 CHARACTER LDL_FUSE (MAXDMDF)* 1 C C LDL_NMOD - C LDL_MNAME - C --------------------------------------------- c COMMON /LMD_RLIST/ c c * LMR_NREC c c *,LMR_COMP,LMR_COMP2,LMR_MNAME,LMR_DETAIL,LMR_TYPE c INTEGER LMD_RLIST_SIZE_I PARAMETER (LMD_RLIST_SIZE_I = 1 ) INTEGER LMD_RLIST_SIZE_C PARAMETER (LMD_RLIST_SIZE_C = MAXDMDF*80 ) INTEGER*4 LMR_NREC CHARACTER LMR_COMP (MAXDMDF)* 16 CHARACTER LMR_COMP2 (MAXDMDF)* 16 CHARACTER LMR_MNAME (MAXDMDF)* 16 CHARACTER LMR_DETAIL(MAXDMDF)*48 CHARACTER LMR_TYPE (MAXDMDF)* 16 C --------------------------------------------- c COMMON /LMD_ATOM/ c c * LDA_CHARG,LDA_NATOM,LDA_BACK,LDA_FORW c c *,LDA_MNAME,LDA_ANAME,LDA_ANEW,LDA_SYMB,LDA_CHEM,LDA_FUNCT c INTEGER LMD_ATOM_SIZE_I PARAMETER (LMD_ATOM_SIZE_I = MAXDATM + 1 ) INTEGER LMD_ATOM_SIZE_C PARAMETER (LMD_ATOM_SIZE_C = MAXDATM*40 ) REAL LDA_CHARG (MAXDATM) INTEGER*4 LDA_NATOM CHARACTER LDA_BACK (MAXDATM)*4 CHARACTER LDA_FORW (MAXDATM)*4 CHARACTER LDA_MNAME (MAXDATM)*16 CHARACTER LDA_ANAME (MAXDATM)*4 CHARACTER LDA_ANEW (MAXDATM)*4 CHARACTER LDA_SYMB (MAXDATM)*4 CHARACTER LDA_CHEM (MAXDATM)*4 CHARACTER LDA_FUNCT (MAXDATM)*16 C LDA_CHARG C LDA_NATOM C LDA_BACK C LDA_FORW C LDA_MNAME C LDA_ANAME C LDA_ANEW C LDA_SYMB C LDA_CHEM C LDA_FUNCT C --------------------------------------------- c COMMON /LMD_CONN/ c c * LDN_NCONN c c *,LDN_ATOM,LDN_BACK,LDN_BTYPE,LDN_FORW,LDN_FUNCT c *,LDN_1ATM,LDN_2ATM,LDN_MNAME,LDN_TYPE c INTEGER LMD_CONN_SIZE_I PARAMETER (LMD_CONN_SIZE_I = 1 ) INTEGER LMD_CONN_SIZE_C PARAMETER (LMD_CONN_SIZE_C = MAXDCNN*52 ) INTEGER*4 LDN_NCONN CHARACTER LDN_MNAME (MAXDCNN)*16 CHARACTER LDN_ATOM (MAXDCNN)*4 CHARACTER LDN_BACK (MAXDCNN)*4 CHARACTER LDN_BTYPE (MAXDCNN)*16 CHARACTER LDN_FORW (MAXDCNN)*4 CHARACTER LDN_1ATM (MAXDCNN)*4 CHARACTER LDN_2ATM (MAXDCNN)*4 CHARACTER LDN_TYPE (MAXDCNN)*16 CHARACTER LDN_FUNCT (MAXDCNN)*16 C C C ---------------------------------------------------- c COMMON /LMD_BOND/ c c * LDB_VAL,LDB_DEV,LDB_VOBS,LDB_NBOND c c *,LDB_1ATM,LDB_2ATM,LDB_MNAME,LDB_TYPE,LDB_FUNCT c INTEGER LMD_BOND_SIZE_I PARAMETER (LMD_BOND_SIZE_I = MAXDBND*3 + 1 ) INTEGER LMD_BOND_SIZE_C PARAMETER (LMD_BOND_SIZE_C = MAXDBND*32 ) REAL LDB_VAL (MAXDBND) REAL LDB_VOBS (MAXDBND) REAL LDB_DEV (MAXDBND) INTEGER*4 LDB_NBOND CHARACTER LDB_1ATM (MAXDBND)*4 CHARACTER LDB_2ATM (MAXDBND)*4 CHARACTER LDB_MNAME (MAXDBND)*16 CHARACTER LDB_TYPE (MAXDBND)*16 CHARACTER LDB_FUNCT (MAXDBND)*16 C LDB_VAL C LDB_DEV C LDB_NBOND C LDB_1ATM C LDB_2ATM C LDB_MNAME C LDB_TYPE C LDB_FUNCT C --------------------------------------------- c COMMON /LMD_ANGL/ c c * LDG_VAL,LDG_DEV,LDG_VOBS,LDG_NANGL c c *,LDG_1ATM,LDG_2ATM,LDG_3ATM,LDG_MNAME,LDG_FUNCT c INTEGER LMD_ANGL_SIZE_I PARAMETER (LMD_ANGL_SIZE_I = MAXDANG*3 + 1 ) INTEGER LMD_ANGL_SIZE_C PARAMETER (LMD_ANGL_SIZE_C = MAXDANG*28 ) REAL LDG_VAL (MAXDANG) REAL LDG_VOBS (MAXDANG) REAL LDG_DEV (MAXDANG) INTEGER*4 LDG_NANGL CHARACTER LDG_1ATM (MAXDANG)*4 CHARACTER LDG_2ATM (MAXDANG)*4 CHARACTER LDG_3ATM (MAXDANG)*4 CHARACTER LDG_MNAME (MAXDANG)*16 CHARACTER LDG_FUNCT (MAXDANG)*16 C LDG_VAL C LDG_DEV C LDG_NANGL C LDG_1ATM C LDG_2ATM C LDG_3ATM C LDG_MNAME C LDG_FUNCT C --------------------------------------------- c COMMON /LMD_TORS/ c c * LDT_VAL,LDT_DEV,LDT_VOBS,LDT_NTORS,LDT_PRD c c *,LDT_1ATM,LDT_2ATM,LDT_3ATM,LDT_4ATM,LDT_MNAME,LDT_LABEL c *,LDT_FUNCT INTEGER LMD_TORS_SIZE_I PARAMETER (LMD_TORS_SIZE_I = MAXDTOR*4 + 1 ) INTEGER LMD_TORS_SIZE_C PARAMETER (LMD_TORS_SIZE_C = MAXDTOR*40 ) REAL LDT_VAL (MAXDTOR) REAL LDT_VOBS (MAXDTOR) REAL LDT_DEV (MAXDTOR) INTEGER*4 LDT_NTORS INTEGER*4 LDT_PRD (MAXDTOR) CHARACTER LDT_1ATM (MAXDTOR)*4 CHARACTER LDT_2ATM (MAXDTOR)*4 CHARACTER LDT_3ATM (MAXDTOR)*4 CHARACTER LDT_4ATM (MAXDTOR)*4 CHARACTER LDT_MNAME (MAXDTOR)*16 CHARACTER LDT_LABEL (MAXDTOR)*16 CHARACTER LDT_FUNCT (MAXDTOR)*16 C LDT_VAL C LDT_DEV C LDT_NTORS C LDT_PRD C LDT_1ATM C LDT_2ATM C LDT_3ATM C LDT_4ATM C LDT_MNAME C LDT_LABEL C LDT_FUNCT C --------------------------------------------- c COMMON /LMD_CHIR/ c c * LDC_VOL,LDC_NCHIR c c *,LDC_1ATM,LDC_2ATM,LDC_3ATM,LDC_4ATM,LDC_MNAME,LDC_SIGN c *,LDC_FUNCT c INTEGER LMD_CHIR_SIZE_I PARAMETER (LMD_CHIR_SIZE_I = MAXDCHR + 1 ) INTEGER LMD_CHIR_SIZE_C PARAMETER (LMD_CHIR_SIZE_C = MAXDCHR*60 ) REAL LDC_VOL (MAXDCHR) INTEGER*4 LDC_NCHIR CHARACTER LDC_1ATM (MAXDCHR)*4 CHARACTER LDC_2ATM (MAXDCHR)*4 CHARACTER LDC_3ATM (MAXDCHR)*4 CHARACTER LDC_4ATM (MAXDCHR)*4 CHARACTER LDC_5ATM (MAXDCHR)*4 CHARACTER LDC_6ATM (MAXDCHR)*4 CHARACTER LDC_7ATM (MAXDCHR)*4 CHARACTER LDC_8ATM (MAXDCHR)*4 CHARACTER LDC_9ATM (MAXDCHR)*4 CHARACTER LDC_MNAME (MAXDCHR)*16 CHARACTER LDC_SIGN (MAXDCHR)*16 CHARACTER LDC_FUNCT (MAXDCHR)*16 C LDC_NCHIR C LDC_1ATM C LDC_2ATM C LDC_3ATM C LDC_4ATM C LDC_MNAME C LDC_SIGN C LDC_FUNCT C --------------------------------------------- c COMMON /LMD_PLAN/ c c * LDP_DEV,LDP_DOBS,LDP_NPLAN,LDP_NATOM,LDP_ATOM c c *,LDP_MNAME,LDP_LABEL,LDP_FUNCT c INTEGER LMD_PLAN_SIZE_I PARAMETER (LMD_PLAN_SIZE_I = MAXDAPL*MAXDPLN*3 + MAXDPLN + 1 ) INTEGER LMD_PLAN_SIZE_C PARAMETER (LMD_PLAN_SIZE_C = MAXDPLN*24 ) REAL LDP_DEV (MAXDAPL,MAXDPLN) REAL LDP_DOBS (MAXDAPL,MAXDPLN) INTEGER*4 LDP_NPLAN INTEGER*4 LDP_NATOM (MAXDPLN) INTEGER*4 LDP_ATOM (MAXDAPL,MAXDPLN) CHARACTER LDP_MNAME (MAXDPLN)*16 CHARACTER LDP_LABEL (MAXDPLN)*16 CHARACTER LDP_FUNCT (MAXDPLN)*16 C LDP_DEV C LDP_NPLAN C LDP_NATOM C LDP_AT0M C LDP_MNAME C LDP_LABEL C LDP_FUNCT C=================================================================== c COMMON /LIBSFC/ c c * LSF_NASYMB,LSF_NE,LSF_A1,LSF_A2,LSF_A3,LSF_A4 c *,LSF_B1,LSF_B2,LSF_B3,LSF_B4,LSF_C,LSF_FI,LSF_FII,LSF_RAD c c *,LSF_ATOM,LSF_ELEMENT c INTEGER LIBSFC_SIZE_I PARAMETER (LIBSFC_SIZE_I = MAXASYMB*13 + 1 ) INTEGER LIBSFC_SIZE_C PARAMETER (LIBSFC_SIZE_C = MAXASYMB*16 ) INTEGER*4 LSF_NASYMB INTEGER*4 LSF_NE (MAXASYMB) REAL LSF_A1 (MAXASYMB) REAL LSF_A2 (MAXASYMB) REAL LSF_A3 (MAXASYMB) REAL LSF_A4 (MAXASYMB) REAL LSF_B1 (MAXASYMB) REAL LSF_B2 (MAXASYMB) REAL LSF_B3 (MAXASYMB) REAL LSF_B4 (MAXASYMB) REAL LSF_C (MAXASYMB) REAL LSF_FI (MAXASYMB) REAL LSF_FII(MAXASYMB) REAL LSF_RAD(MAXASYMB) CHARACTER LSF_ATOM (MAXASYMB)*4 CHARACTER LSF_ELEMENT(MAXASYMB)*4 C C LSF_NASYM - number of different kind of atom / for atom. scatt. SF/ C LSF_NE C LSF_A1 C LSF_A2 C LSF_A3 C LSF_A4 C LSF_B1 - type_scat_Cromer_Mann_ C LSF_B2 C LSF_B3 C LSF_B4 C LSF_C C LSF_FI - scatt_dispersion_real C LSF_FII - scatt_dispersion_imag C LSF_ATOM - type_symbol C=================================================================== c COMMON /LIBSYM/ c c * LSO_NSYM c c *,LSO_SYMOP c INTEGER LIBSYM_SIZE_I PARAMETER (LIBSYM_SIZE_I = 1 ) INTEGER LIBSYM_SIZE_C PARAMETER (LIBSYM_SIZE_C = MAXNSYM*24 ) INTEGER*4 LSO_NSYM CHARACTER LSO_SYMOP(MAXNSYM)*24 C C LSO_NSYM - number of cryst. symmetry operators. C LSO_SYMOP - strings of characters with cryst.symmetry operators C=================================================================== C ---- Common arrays for library informations about current monomer. C ---------------------------------------------------------- c PARAMETER (MAX1ATM = 250 ) c PARAMETER (MAX1BND = MAX1ATM ) c PARAMETER (MAX1ANG = 2 * MAX1ATM ) c PARAMETER (MAX1TOR = MAX1ATM ) c PARAMETER (MAX1CHR = 20 ) c PARAMETER (MAX1PLN = 20 ) c PARAMETER (MAX1APL = 50 ) c PARAMETER (MAX1BRN = 8 ) c PARAMETER (MAX1EXT = 8 ) c PARAMETER (MAX1CONN = 500 ) C ---------- c COMMON /L1M_LIST/ c c * L1L_NATM,L1L_NHATM c c *,L1L_MNAME,L1L_MNAME2,L1L_CODE1,L1L_NAME,L1L_FORM,L1L_TYPE c *,L1L_MODE,L1L_FUSE,L1L_HFLAG,L1L_PRSNT c INTEGER L1M_LIST_SIZE_I PARAMETER (L1M_LIST_SIZE_I = 2 ) INTEGER L1M_LIST_SIZE_C PARAMETER (L1M_LIST_SIZE_C = 140 ) INTEGER*4 L1L_NATM INTEGER*4 L1L_NHATM CHARACTER L1L_MNAME * 16 CHARACTER L1L_MNAME2* 16 CHARACTER L1L_CODE1 * 1 CHARACTER L1L_NAME *48 CHARACTER L1L_FORM *48 CHARACTER L1L_TYPE *16 CHARACTER L1L_MODE * 16 CHARACTER L1L_FUSE * 1 CHARACTER L1L_PRSNT * 1 CHARACTER L1L_HFLAG * 1 C L1L_NATM - number of atoms C L1L_NHATM number of non-hydrogen atoms C L1L_MNAME - monomer's name C L1L_CODE1 - one letter's code C L1L_NAME - full name of monomer C L1L_FORM - formule C L1L_TYPE - type of monomer: 'L-peptide','DNA','RNA','non-polymer','solvent' C L1L_MODE - don't used now. C L1L_FUSE - flag 'Y' or 'N'. Will monomer be used. C L1L_HFLAG - 'A' all ,'N' without, 'Y' only where occur C --------------------------------------------- c COMMON /L1M_ATOM/ c c * L1A_CHARG,L1A_X,L1A_Y,L1A_Z,L1A_LENGTH,L1A_THETA,L1A_PHI c *,L1A_NATOM,L1A_NHATOM,L1A_NDUMMY,L1A_IGATM,L1A_ISTART,L1A_IFINISH c *,L1A_INEW,L1A_IOLD,L1A_ICR,L1A_NDIST,L1A_NEXTR,L1A_IEXTR c *,L1A_TEXTR,L1A_CONN,L1A_LENCON,L1A_IBACK,L1A_IFORW,L1A_ICHEM c *,L1A_NRING,L1A_RING_ID,L1A_RING_ORD,L1A_SF_ID C *,L1A_I2START,L1A_I2FINISH C c *,L1A_BACK,L1A_TYPE,L1A_FORW c *,L1A_ANAME,L1A_SYMB,L1A_CHEM,L1A_ATYPE,L1A_COOR_FLAG,L1A_ID_PSI c INTEGER L1M_ATOM_SIZE_I PARAMETER (L1M_ATOM_SIZE_I = * MAX1ATM*MAX1BRN*5 + MAX1EXT*MAX1ATM*2+ MAX1ATM*18 + 8 ) INTEGER L1M_ATOM_SIZE_C PARAMETER (L1M_ATOM_SIZE_C = MAX1ATM*38 ) REAL L1A_CHARG (MAX1ATM) REAL L1A_X (MAX1ATM) REAL L1A_Y (MAX1ATM) REAL L1A_Z (MAX1ATM) REAL L1A_LENGTH(MAX1ATM) REAL L1A_THETA (MAX1ATM) REAL L1A_PHI (MAX1ATM) INTEGER*4 L1A_NATOM INTEGER*4 L1A_NHATOM INTEGER*4 L1A_NDUMMY INTEGER*4 L1A_IGATM INTEGER*4 L1A_ISTART INTEGER*4 L1A_IFINISH INTEGER*4 L1A_I2START INTEGER*4 L1A_I2FINISH INTEGER*4 L1A_NRING (MAX1ATM) INTEGER*4 L1A_RING_ID (MAX1BRN,MAX1ATM) INTEGER*4 L1A_RING_ORD (MAX1BRN,MAX1ATM) INTEGER*4 L1A_RING_FLAT(MAX1BRN,MAX1ATM) INTEGER*4 L1A_INEW (MAX1ATM) INTEGER*4 L1A_IOLD (MAX1ATM) INTEGER*4 L1A_ICR (MAX1ATM) INTEGER*4 L1A_NDIST (MAX1ATM) INTEGER*4 L1A_NEXTR (MAX1ATM) INTEGER*4 L1A_IEXTR (MAX1EXT,MAX1ATM) INTEGER*4 L1A_TEXTR (MAX1EXT,MAX1ATM) INTEGER*4 L1A_CONN (MAX1BRN,MAX1ATM) INTEGER*4 L1A_LENCON(MAX1BRN,MAX1ATM) INTEGER*4 L1A_IBACK (MAX1ATM) INTEGER*4 L1A_IFORW (MAX1ATM) INTEGER*4 L1A_ICHEM (MAX1ATM) INTEGER*4 L1A_ICHIR (MAX1ATM) INTEGER*4 L1A_SF_ID (MAX1ATM) CHARACTER L1A_BACK (MAX1ATM)*4 CHARACTER L1A_TYPE (MAX1ATM)*16 CHARACTER L1A_FORW (MAX1ATM)*4 CHARACTER L1A_ANAME (MAX1ATM)*4 CHARACTER L1A_SYMB (MAX1ATM)*4 CHARACTER L1A_CHEM (MAX1ATM)*4 CHARACTER L1A_ATYPE (MAX1ATM)*1 CHARACTER L1A_COOR_FLAG (MAX1ATM)*1 CHARACTER L1A_ID_PSI (MX1ATOM)*16 C L1A_CHARG C L1A_NATOM C L1A_IGATM C L1A_INEW C L1A_IOLD C L1A_ICR C L1A_NDIST C L1A_IEXTR C L1A_TEXTR C L1A_CONN C L1A_LENCON C L1A_IBACK C L1A_IFORW C L1A_BACK C L1A_FORW C L1A_ANAME C L1A_SYMB C L1A_CHEM C L1A_ATYPE C --------------------------------------------- c COMMON /L1M_CONN/ c c * L1N_NCONN,L1N_I1ATM,L1N_I2ATM c c *,L1N_1ATM,L1N_2ATM,L1N_TYPE c INTEGER L1M_CONN_SIZE_I PARAMETER (L1M_CONN_SIZE_I = MAX1CONN*2 + 1) INTEGER L1M_CONN_SIZE_C PARAMETER (L1M_CONN_SIZE_C = MAX1CONN*16 ) INTEGER*4 L1N_NCONN INTEGER*4 L1N_I1ATM (MAX1CONN) INTEGER*4 L1N_I2ATM (MAX1CONN) CHARACTER L1N_1ATM (MAX1CONN)*4 CHARACTER L1N_2ATM (MAX1CONN)*4 CHARACTER L1N_TYPE (MAX1CONN)*16 C C C C --------------------------------------------- c COMMON /L1M_BOND/ c c * L1B_VAL,L1B_DEV,L1B_VOBS,L1B_EVAL,L1B_NBOND c *,L1B_I1ATM,L1B_I2ATM c c *,L1B_1ATM,L1B_2ATM,L1B_TYPE,L1B_FLAG c INTEGER L1M_BOND_SIZE_I PARAMETER (L1M_BOND_SIZE_I = MAX1BND*6 + 1) INTEGER L1M_BOND_SIZE_C PARAMETER (L1M_BOND_SIZE_C = MAX1BND*17 ) REAL L1B_VAL (MAX1BND) REAL L1B_DEV (MAX1BND) REAL L1B_VOBS (MAX1BND) REAL L1B_EVAL (MAX1BND) INTEGER*4 L1B_NBOND INTEGER*4 L1B_I1ATM (MAX1BND) INTEGER*4 L1B_I2ATM (MAX1BND) CHARACTER L1B_1ATM (MAX1BND)*4 CHARACTER L1B_2ATM (MAX1BND)*4 CHARACTER L1B_TYPE (MAX1BND)*16 CHARACTER L1B_FLAG (MAX1BND)*1 C L1B_VAL C L1B_DEV C L1B_NBOND C L1B_1ATM C L1B_2ATM C L1B_TYPE C L1B_FLAG C --------------------------------------------- c COMMON /L1M_ANGL/ c c * L1G_VAL,L1G_DEV,L1G_VOBS,L1G_EVAL,L1G_NANGL c *,L1G_I1ATM,L1G_I2ATM,L1G_I3ATM c c *,L1G_1ATM,L1G_2ATM,L1G_3ATM,L1G_FLAG c INTEGER L1M_ANGL_SIZE_I PARAMETER (L1M_ANGL_SIZE_I = MAX1ANG*7 + 1) INTEGER L1M_ANGL_SIZE_C PARAMETER (L1M_ANGL_SIZE_C = MAX1ANG*13 ) REAL L1G_VAL (MAX1ANG) REAL L1G_DEV (MAX1ANG) REAL L1G_VOBS (MAX1ANG) REAL L1G_EVAL (MAX1ANG) INTEGER*4 L1G_NANGL INTEGER*4 L1G_I1ATM (MAX1ANG) INTEGER*4 L1G_I2ATM (MAX1ANG) INTEGER*4 L1G_I3ATM (MAX1ANG) CHARACTER L1G_1ATM (MAX1ANG)*4 CHARACTER L1G_2ATM (MAX1ANG)*4 CHARACTER L1G_3ATM (MAX1ANG)*4 CHARACTER L1G_FLAG (MAX1ANG)*1 C L1G_VAL C L1G_DEV C L1G_NANGL C L1G_1ATM C L1G_2ATM C L1G_3ATM C L1G_FLAG C --------------------------------------------- c COMMON /L1M_TORS/ c c * L1T_VAL,L1T_DEV,L1T_VOBS,L1T_EVAL,L1T_NTORS,L1T_PRD c *,L1T_I1ATM,L1T_I2ATM,L1T_I3ATM,L1T_I4ATM c c *,L1T_1ATM,L1T_2ATM,L1T_3ATM,L1T_4ATM,L1T_LABEL,L1T_FLAG c INTEGER L1M_TORS_SIZE_I PARAMETER (L1M_TORS_SIZE_I = MAX1TOR*9 + 1) INTEGER L1M_TORS_SIZE_C PARAMETER (L1M_TORS_SIZE_C = MAX1TOR*25 ) REAL L1T_VAL (MAX1TOR) REAL L1T_DEV (MAX1TOR) REAL L1T_VOBS (MAX1TOR) REAL L1T_EVAL (MAX1TOR) INTEGER*4 L1T_NTORS INTEGER*4 L1T_PRD (MAX1TOR) INTEGER*4 L1T_I1ATM (MAX1TOR) INTEGER*4 L1T_I2ATM (MAX1TOR) INTEGER*4 L1T_I3ATM (MAX1TOR) INTEGER*4 L1T_I4ATM (MAX1TOR) CHARACTER L1T_1ATM (MAX1TOR)*4 CHARACTER L1T_2ATM (MAX1TOR)*4 CHARACTER L1T_3ATM (MAX1TOR)*4 CHARACTER L1T_4ATM (MAX1TOR)*4 CHARACTER L1T_LABEL (MAX1TOR)*16 CHARACTER L1T_FLAG (MAX1TOR)*1 C L1T_VAL C L1T_DEV C L1T_NTORS C L1T_PRD C L1T_1ATM C L1T_2ATM C L1T_3ATM C L1T_4ATM C L1T_LABEL C L1T_FLAG C --------------------------------------------- c COMMON /L1M_CHIR/ c c * L1C_VOL,L1C_VOBS,L1C_EVOL,L1C_NCHIR c *,L1C_I1ATM,L1C_I2ATM,L1C_I3ATM,L1C_I4ATM c c *,L1C_1ATM,L1C_2ATM,L1C_3ATM,L1C_4ATM,L1C_SIGN,L1C_FLAG c INTEGER L1M_CHIR_SIZE_I PARAMETER (L1M_CHIR_SIZE_I = MAX1CHR*12 + 1) INTEGER L1M_CHIR_SIZE_C PARAMETER (L1M_CHIR_SIZE_C = MAX1CHR*45 ) REAL L1C_VOL (MAX1CHR) REAL L1C_VOBS (MAX1CHR) REAL L1C_EVOL (MAX1CHR) INTEGER*4 L1C_NCHIR INTEGER*4 L1C_I1ATM (MAX1CHR) INTEGER*4 L1C_I2ATM (MAX1CHR) INTEGER*4 L1C_I3ATM (MAX1CHR) INTEGER*4 L1C_I4ATM (MAX1CHR) INTEGER*4 L1C_I5ATM (MAX1CHR) INTEGER*4 L1C_I6ATM (MAX1CHR) INTEGER*4 L1C_I7ATM (MAX1CHR) INTEGER*4 L1C_I8ATM (MAX1CHR) INTEGER*4 L1C_I9ATM (MAX1CHR) CHARACTER L1C_1ATM (MAX1CHR)*4 CHARACTER L1C_2ATM (MAX1CHR)*4 CHARACTER L1C_3ATM (MAX1CHR)*4 CHARACTER L1C_4ATM (MAX1CHR)*4 CHARACTER L1C_5ATM (MAX1CHR)*4 CHARACTER L1C_6ATM (MAX1CHR)*4 CHARACTER L1C_7ATM (MAX1CHR)*4 CHARACTER L1C_8ATM (MAX1CHR)*4 CHARACTER L1C_9ATM (MAX1CHR)*4 CHARACTER L1C_SIGN (MAX1CHR)*16 CHARACTER L1C_FLAG (MAX1CHR)*1 C L1C_NCHIR C L1C_1ATM C L1C_2ATM C L1C_3ATM C L1C_4ATM C L1C_SIGN C L1C_FLAG C --------------------------------------------- c COMMON /L1M_PLAN/ c c * L1P_DEV,L1P_DOBS,L1P_EDEV,L1P_NPLAN,L1P_NATOM,L1P_IATOM c *,L1P_ATOM,L1P_FLAG c c *,L1P_LABEL c INTEGER L1M_PLAN_SIZE_I PARAMETER (L1M_PLAN_SIZE_I = MAX1APL*MAX1PLN*6 + MAX1PLN + 1) INTEGER L1M_PLAN_SIZE_C PARAMETER (L1M_PLAN_SIZE_C = MAX1PLN*16 ) REAL L1P_DEV (MAX1APL,MAX1PLN) REAL L1P_DOBS (MAX1APL,MAX1PLN) REAL L1P_EDEV (MAX1APL,MAX1PLN) INTEGER*4 L1P_NPLAN INTEGER*4 L1P_NATOM (MAX1PLN) INTEGER*4 L1P_IATOM (MAX1APL,MAX1PLN) INTEGER*4 L1P_ATOM (MAX1APL,MAX1PLN) INTEGER*4 L1P_FLAG (MAX1APL,MAX1PLN) CHARACTER L1P_LABEL (MAX1PLN)*16 C L1P_DEV C L1P_NPLAN C L1P_NATOM C L1P_ATOM C L1P_FLAG C L1P_LABEL C ------------------------------------------- C ------------------------------------------- c COMMON /L2M_LIST/ c c * L2L_NATM,L2L_NHATM c c *,L2L_MNAME,L2L_MNAME2,L2L_CODE1,L2L_NAME,L2L_FORM,L2L_TYPE c *,L2L_MODE,L2L_FUSE,L2L_HFLAG,L2L_PRSNT c INTEGER L2M_LIST_SIZE_I PARAMETER (L2M_LIST_SIZE_I = 2 ) INTEGER L2M_LIST_SIZE_C PARAMETER (L2M_LIST_SIZE_C = 140 ) INTEGER*4 L2L_NATM INTEGER*4 L2L_NHATM CHARACTER L2L_MNAME * 16 CHARACTER L2L_MNAME2* 16 CHARACTER L2L_CODE1 * 1 CHARACTER L2L_NAME *48 CHARACTER L2L_FORM *48 CHARACTER L2L_TYPE *16 CHARACTER L2L_MODE * 16 CHARACTER L2L_FUSE * 1 CHARACTER L2L_PRSNT * 1 CHARACTER L2L_HFLAG * 1 C L2L_NATM - number of atoms C L2L_NHATM number of non-hydrogen atoms C L2L_MNAME - monomer's name C L2L_CODE1 - one letter's code C L2L_NAME - full name of monomer C L2L_FORM - formule C L2L_TYPE - type of monomer: 'L-peptide','DNA','RNA','non-polymer','solvent' C L2L_MODE - don't used now. C L2L_FUSE - flag 'Y' or 'N'. Will monomer be used. C L2L_HFLAG - 'A' all ,'N' without, 'Y' only where occur C --------------------------------------------- c COMMON /L2M_ATOM/ c c * L2A_CHARG,L2A_X,L2A_Y,L2A_Z,L2A_LENGTH,L2A_THETA,L2A_PHI c *,L2A_NATOM,L2A_NHATOM,L2A_NDUMMY,L2A_IGATM,L2A_ISTART,L2A_IFINISH c *,L2A_INEW,L2A_IOLD,L2A_ICR,L2A_NDIST,L2A_NEXTR,L2A_IEXTR c *,L2A_TEXTR,L2A_CONN,L2A_LENCON,L2A_IBACK,L2A_IFORW,L2A_ICHEM c *,L2A_NRING,L2A_RING_ID,L2A_RING_ORD,L2A_SF_ID C *,L2A_I2START,L2A_I2FINISH C c *,L2A_BACK,L2A_TYPE,L2A_FORW c *,L2A_ANAME,L2A_SYMB,L2A_CHEM,L2A_ATYPE,L2A_COOR_FLAG,L2A_ID_PSI c INTEGER L2M_ATOM_SIZE_I PARAMETER (L2M_ATOM_SIZE_I = * MAX1ATM*MAX1BRN*4 + MAX1EXT*MAX1ATM*2+ MAX1ATM*17 + 8 ) INTEGER L2M_ATOM_SIZE_C PARAMETER (L2M_ATOM_SIZE_C = MAX1ATM*38 ) REAL L2A_CHARG (MAX1ATM) REAL L2A_X (MAX1ATM) REAL L2A_Y (MAX1ATM) REAL L2A_Z (MAX1ATM) REAL L2A_LENGTH(MAX1ATM) REAL L2A_THETA (MAX1ATM) REAL L2A_PHI (MAX1ATM) INTEGER*4 L2A_NATOM INTEGER*4 L2A_NHATOM INTEGER*4 L2A_NDUMMY INTEGER*4 L2A_IGATM INTEGER*4 L2A_ISTART INTEGER*4 L2A_IFINISH INTEGER*4 L2A_I2START INTEGER*4 L2A_I2FINISH INTEGER*4 L2A_NRING (MAX1ATM) INTEGER*4 L2A_RING_ID (MAX1BRN,MAX1ATM) INTEGER*4 L2A_RING_ORD (MAX1BRN,MAX1ATM) INTEGER*4 L2A_INEW (MAX1ATM) INTEGER*4 L2A_IOLD (MAX1ATM) INTEGER*4 L2A_ICR (MAX1ATM) INTEGER*4 L2A_NDIST (MAX1ATM) INTEGER*4 L2A_NEXTR (MAX1ATM) INTEGER*4 L2A_IEXTR (MAX1EXT,MAX1ATM) INTEGER*4 L2A_TEXTR (MAX1EXT,MAX1ATM) INTEGER*4 L2A_CONN (MAX1BRN,MAX1ATM) INTEGER*4 L2A_LENCON(MAX1BRN,MAX1ATM) INTEGER*4 L2A_IBACK (MAX1ATM) INTEGER*4 L2A_IFORW (MAX1ATM) INTEGER*4 L2A_ICHEM (MAX1ATM) INTEGER*4 L2A_SF_ID (MAX1ATM) CHARACTER L2A_BACK (MAX1ATM)*4 CHARACTER L2A_TYPE (MAX1ATM)*16 CHARACTER L2A_FORW (MAX1ATM)*4 CHARACTER L2A_ANAME (MAX1ATM)*4 CHARACTER L2A_SYMB (MAX1ATM)*4 CHARACTER L2A_CHEM (MAX1ATM)*4 CHARACTER L2A_ATYPE (MAX1ATM)*1 CHARACTER L2A_COOR_FLAG (MAX1ATM)*1 CHARACTER L2A_ID_PSI (MX1ATOM)*16 C L2A_CHARG C L2A_NATOM C L2A_IGATM C L2A_INEW C L2A_IOLD C L2A_ICR C L2A_NDIST C L2A_IEXTR C L2A_TEXTR C L2A_CONN C L2A_LENCON C L2A_IBACK C L2A_IFORW C L2A_BACK C L2A_FORW C L2A_ANAME C L2A_SYMB C L2A_CHEM C L2A_ATYPE C --------------------------------------------- c COMMON /L2M_CONN/ c c * L2N_NCONN,L2N_I1ATM,L2N_I2ATM c c *,L2N_1ATM,L2N_2ATM,L2N_TYPE c INTEGER L2M_CONN_SIZE_I PARAMETER (L2M_CONN_SIZE_I = MAX1CONN*2 + 1) INTEGER L2M_CONN_SIZE_C PARAMETER (L2M_CONN_SIZE_C = MAX1CONN*16 ) INTEGER*4 L2N_NCONN INTEGER*4 L2N_I1ATM (MAX1CONN) INTEGER*4 L2N_I2ATM (MAX1CONN) CHARACTER L2N_1ATM (MAX1CONN)*4 CHARACTER L2N_2ATM (MAX1CONN)*4 CHARACTER L2N_TYPE (MAX1CONN)*16 C C C C --------------------------------------------- c COMMON /L2M_BOND/ c c * L2B_VAL,L2B_DEV,L2B_VOBS,L2B_EVAL,L2B_NBOND c *,L2B_I1ATM,L2B_I2ATM c c *,L2B_1ATM,L2B_2ATM,L2B_TYPE,L2B_FLAG c INTEGER L2M_BOND_SIZE_I PARAMETER (L2M_BOND_SIZE_I = MAX1BND*6 + 1) INTEGER L2M_BOND_SIZE_C PARAMETER (L2M_BOND_SIZE_C = MAX1BND*17 ) REAL L2B_VAL (MAX1BND) REAL L2B_DEV (MAX1BND) REAL L2B_VOBS (MAX1BND) REAL L2B_EVAL (MAX1BND) INTEGER*4 L2B_NBOND INTEGER*4 L2B_I1ATM (MAX1BND) INTEGER*4 L2B_I2ATM (MAX1BND) CHARACTER L2B_1ATM (MAX1BND)*4 CHARACTER L2B_2ATM (MAX1BND)*4 CHARACTER L2B_TYPE (MAX1BND)*16 CHARACTER L2B_FLAG (MAX1BND)*1 C L2B_VAL C L2B_DEV C L2B_NBOND C L2B_1ATM C L2B_2ATM C L2B_TYPE C L2B_FLAG C --------------------------------------------- c COMMON /L2M_ANGL/ c c * L2G_VAL,L2G_DEV,L2G_VOBS,L2G_EVAL,L2G_NANGL c *,L2G_I1ATM,L2G_I2ATM,L2G_I3ATM c c *,L2G_1ATM,L2G_2ATM,L2G_3ATM,L2G_FLAG c INTEGER L2M_ANGL_SIZE_I PARAMETER (L2M_ANGL_SIZE_I = MAX1ANG*7 + 1) INTEGER L2M_ANGL_SIZE_C PARAMETER (L2M_ANGL_SIZE_C = MAX1ANG*13 ) REAL L2G_VAL (MAX1ANG) REAL L2G_DEV (MAX1ANG) REAL L2G_VOBS (MAX1ANG) REAL L2G_EVAL (MAX1ANG) INTEGER*4 L2G_NANGL INTEGER*4 L2G_I1ATM (MAX1ANG) INTEGER*4 L2G_I2ATM (MAX1ANG) INTEGER*4 L2G_I3ATM (MAX1ANG) CHARACTER L2G_1ATM (MAX1ANG)*4 CHARACTER L2G_2ATM (MAX1ANG)*4 CHARACTER L2G_3ATM (MAX1ANG)*4 CHARACTER L2G_FLAG (MAX1ANG)*1 C L2G_VAL C L2G_DEV C L2G_NANGL C L2G_1ATM C L2G_2ATM C L2G_3ATM C L2G_FLAG C --------------------------------------------- c COMMON /L2M_TORS/ c c * L2T_VAL,L2T_DEV,L2T_VOBS,L2T_EVAL,L2T_NTORS,L2T_PRD c *,L2T_I1ATM,L2T_I2ATM,L2T_I3ATM,L2T_I4ATM c c *,L2T_1ATM,L2T_2ATM,L2T_3ATM,L2T_4ATM,L2T_LABEL,L2T_FLAG c INTEGER L2M_TORS_SIZE_I PARAMETER (L2M_TORS_SIZE_I = MAX1TOR*9 + 1) INTEGER L2M_TORS_SIZE_C PARAMETER (L2M_TORS_SIZE_C = MAX1TOR*25 ) REAL L2T_VAL (MAX1TOR) REAL L2T_DEV (MAX1TOR) REAL L2T_VOBS (MAX1TOR) REAL L2T_EVAL (MAX1TOR) INTEGER*4 L2T_NTORS INTEGER*4 L2T_PRD (MAX1TOR) INTEGER*4 L2T_I1ATM (MAX1TOR) INTEGER*4 L2T_I2ATM (MAX1TOR) INTEGER*4 L2T_I3ATM (MAX1TOR) INTEGER*4 L2T_I4ATM (MAX1TOR) CHARACTER L2T_1ATM (MAX1TOR)*4 CHARACTER L2T_2ATM (MAX1TOR)*4 CHARACTER L2T_3ATM (MAX1TOR)*4 CHARACTER L2T_4ATM (MAX1TOR)*4 CHARACTER L2T_LABEL (MAX1TOR)*16 CHARACTER L2T_FLAG (MAX1TOR)*1 C L2T_VAL C L2T_DEV C L2T_NTORS C L2T_PRD C L2T_1ATM C L2T_2ATM C L2T_3ATM C L2T_4ATM C L2T_LABEL C L2T_FLAG C --------------------------------------------- c COMMON /L2M_CHIR/ c c * L2C_VOL,L2C_VOBS,L2C_EVOL,L2C_NCHIR c *,L2C_I1ATM,L2C_I2ATM,L2C_I3ATM,L2C_I4ATM c c *,L2C_1ATM,L2C_2ATM,L2C_3ATM,L2C_4ATM,L2C_SIGN,L2C_FLAG c INTEGER L2M_CHIR_SIZE_I PARAMETER (L2M_CHIR_SIZE_I = MAX1CHR*12 + 1) INTEGER L2M_CHIR_SIZE_C PARAMETER (L2M_CHIR_SIZE_C = MAX1CHR*45 ) REAL L2C_VOL (MAX1CHR) REAL L2C_VOBS (MAX1CHR) REAL L2C_EVOL (MAX1CHR) INTEGER*4 L2C_NCHIR INTEGER*4 L2C_I1ATM (MAX1CHR) INTEGER*4 L2C_I2ATM (MAX1CHR) INTEGER*4 L2C_I3ATM (MAX1CHR) INTEGER*4 L2C_I4ATM (MAX1CHR) INTEGER*4 L2C_I5ATM (MAX1CHR) INTEGER*4 L2C_I6ATM (MAX1CHR) INTEGER*4 L2C_I7ATM (MAX1CHR) INTEGER*4 L2C_I8ATM (MAX1CHR) INTEGER*4 L2C_I9ATM (MAX1CHR) CHARACTER L2C_1ATM (MAX1CHR)*4 CHARACTER L2C_2ATM (MAX1CHR)*4 CHARACTER L2C_3ATM (MAX1CHR)*4 CHARACTER L2C_4ATM (MAX1CHR)*4 CHARACTER L2C_5ATM (MAX1CHR)*4 CHARACTER L2C_6ATM (MAX1CHR)*4 CHARACTER L2C_7ATM (MAX1CHR)*4 CHARACTER L2C_8ATM (MAX1CHR)*4 CHARACTER L2C_9ATM (MAX1CHR)*4 CHARACTER L2C_SIGN (MAX1CHR)*16 CHARACTER L2C_FLAG (MAX1CHR)*1 C L2C_NCHIR C L2C_1ATM C L2C_2ATM C L2C_3ATM C L2C_4ATM C L2C_SIGN C L2C_FLAG C --------------------------------------------- c COMMON /L2M_PLAN/ c c * L2P_DEV,L2P_DOBS,L2P_EDEV,L2P_NPLAN,L2P_NATOM,L2P_IATOM c *,L2P_ATOM,L2P_FLAG c c *,L2P_LABEL c INTEGER L2M_PLAN_SIZE_I PARAMETER (L2M_PLAN_SIZE_I = MAX1APL*MAX1PLN*6 + MAX1PLN + 1) INTEGER L2M_PLAN_SIZE_C PARAMETER (L2M_PLAN_SIZE_C = MAX1PLN*16 ) REAL L2P_DEV (MAX1APL,MAX1PLN) REAL L2P_DOBS (MAX1APL,MAX1PLN) REAL L2P_EDEV (MAX1APL,MAX1PLN) INTEGER*4 L2P_NPLAN INTEGER*4 L2P_NATOM (MAX1PLN) INTEGER*4 L2P_IATOM (MAX1APL,MAX1PLN) INTEGER*4 L2P_ATOM (MAX1APL,MAX1PLN) INTEGER*4 L2P_FLAG (MAX1APL,MAX1PLN) CHARACTER L2P_LABEL (MAX1PLN)*16 C L2P_DEV C L2P_NPLAN C L2P_NATOM C L2P_ATOM C L2P_FLAG C L2P_LABEL C=================================================================== C=================================================================== C ---- Common arrays for structure informations about current monomer. C ---------------------------------------------------------- c PARAMETER (MX1ATOM = 250) c PARAMETER (MX1BRN = 8) c PARAMETER (MX1ALT = 20) c PARAMETER (MX1EXT = 50) C ---------------------------------------------------------- c COMMON /CR1ATM/ c c * C1_XYZ,C1_CSD,C1_BISO,C1_BSD,C1_ANIS,C1_ASD,C1_OCC,C1_OSD c *,C1_USER,C1_NATOM,C1_NALT,C1_IGLOBAL,C1_IALT,C1_IGATM,C1_IRES c *,C1_IGRES,C1_ICH,C1_SF_ID c c *,C1_ANAME,C1_ANAME_INP,C1_ASYMB,C1_ATYPE,C1_ALT,C1_CORR,C1_BTYPE,C1_RNAME c *,C1_CODE1,C1_PNUM,C1_RTYPE,C1_S_TERM,C1_F_TERM,C1_FSC,C1_FSA c *,C1_FUS,C1_HFLAG,C1_SEG c INTEGER ICR1ATM_SIZE_I PARAMETER (ICR1ATM_SIZE_I = MX1ATOM*26 + 6 ) INTEGER ICR1ATM_SIZE_C PARAMETER (ICR1ATM_SIZE_C = MX1ATOM*20 + 53 + MX1ATOM*16) REAL C1_XYZ (3,MX1ATOM) REAL C1_CSD (3,MX1ATOM) REAL C1_BISO ( MX1ATOM) REAL C1_BSD ( MX1ATOM) REAL C1_ANIS (6,MX1ATOM) REAL C1_ASD (6,MX1ATOM) REAL C1_OCC ( MX1ATOM) REAL C1_OSD ( MX1ATOM) REAL C1_USER ( MX1ATOM) INTEGER*4 C1_NATOM INTEGER*4 C1_NALT (MX1ATOM) INTEGER*4 C1_IGLOBAL INTEGER*4 C1_IALT (MX1ATOM) INTEGER*4 C1_IGATM INTEGER*4 C1_IRES INTEGER*4 C1_IGRES INTEGER*4 C1_ICH INTEGER*4 C1_SF_ID (MX1ATOM) CHARACTER C1_ANAME (MX1ATOM)*4 CHARACTER C1_ANAME_INP(MX1ATOM)*4 CHARACTER C1_ASYMB (MX1ATOM)*4 CHARACTER C1_ATYPE (MX1ATOM)*1 CHARACTER C1_ALT (MX1ATOM)*1 CHARACTER C1_CORR (MX1ATOM)*1 CHARACTER C1_BTYPE (MX1ATOM)*1 CHARACTER C1_RNAME * 16 CHARACTER C1_CODE1 * 1 CHARACTER C1_PNUM *12 CHARACTER C1_RTYPE *16 CHARACTER C1_S_TERM * 8 CHARACTER C1_F_TERM * 16 CHARACTER C1_FSC (MX1ATOM)*1 CHARACTER C1_FSA (MX1ATOM)*1 CHARACTER C1_FUS (MX1ATOM)*1 CHARACTER C1_HFLAG (MX1ATOM)*1 CHARACTER C1_SEG (MX1ATOM)*16 C C1_XYZ - coordinates. C C1_CSD - sd of coords. C C1_BISO - iso.temp.factor C C1_BSD - sd iso.temp.factor C C1_ANIS - aniso.temp.factor C C1_ASD - sd aniso C C1_OCC - occupancy. C C1_OSD - sd occupancy. C C1_USER - user's data C C1_NATOM - number of atoms in the monomer. C C1_NALT - number of alt. position for this atom (only for first alt.atoms, C for others NALT=0 ). C C1_IGLOBAL - global serial number of first atom of monomer - 1. C C1_IALT - for first alt atom = 0, for others = atom's number of C first atom C C1_IGATM - global serial number of atom in the monomer C C1_IRES - serial number of residue in chain started from 1. C C1_IGRES - global serial number of residue in the structure. C C1_ICH - serial number of chain for each residue started from 1. C C1_ANAME - atom's name - 4 chars. C C1_ASYMB - atom's symbol - 4 chars. / for SF / C C1_ATYPE - atom's type: "M" missing,"R" rebuild,"D" dummy, "U" unknown. C C1_ALT - ID of alternative position. C C1_CORR - ID of correlated alt. positions. C C1_BTYPE - "I" - iso,"A" - aniso,"O" - overal. C C1_RNAME - 3 letters code of residue. C C1_CODE1 - 1 letter code of residue. C C1_PNUM - chainID + residue's number + insertion code. C C1_RTYPE - type of residue: "pept","DNA","RNA,"solv",... C C1_TERM - type of terminus of chain: "NH3", "COO", ... C C1_FSC - flag of coord's sigma C C1_FSA - flag of aniso's sigma C C1_FUS - flag of user data C C1_HFLAG - C ------------------------------------------------- c COMMON /CR1STR/ c c * S1_VDW,S1_ION,S1_CHAR,S1_DIST,S1_THT,S1_PSI,S1_INEW,S1_IOLD,S1_ILIB C *,S1_ICRD c *,S1_NDIST,S1_NEXTR,S1_IEXTR,S1_CONN,S1_LENCON,S1_IBACK c *,S1_IFORW,S1_ICHEM,S1_ISTART,S1_IFINISH,S1_CONN_S,S1_CONN_F c c *,S1_BACK,S1_FORW,S1_CHEM,S1_HBT,S1_ID_PSI,S1_FTREE c INTEGER ICR1STR_SIZE_I PARAMETER (ICR1STR_SIZE_I = * MX1EXT*MX1ATOM + MX1BRN*MX1ATOM*2 + MX1ATOM*19 ) INTEGER ICR1STR_SIZE_C PARAMETER (ICR1STR_SIZE_C = MX1ATOM*21 + 1 ) REAL S1_VDW (MX1ATOM) REAL S1_ION (MX1ATOM) REAL S1_CHAR (MX1ATOM) REAL S1_DIST (MX1ATOM) REAL S1_THT (MX1ATOM) REAL S1_PSI (MX1ATOM) INTEGER*4 S1_INEW (MX1ATOM) INTEGER*4 S1_IOLD (MX1ATOM) INTEGER*4 S1_ILIB (MX1ATOM) INTEGER*4 S1_ICRD (MX1ATOM) INTEGER*4 S1_NDIST (MX1ATOM) INTEGER*4 S1_NEXTR (MX1ATOM) INTEGER*4 S1_IEXTR (MX1EXT,MX1ATOM) INTEGER*4 S1_CONN (MX1BRN,MX1ATOM) INTEGER*4 S1_LENCON (MX1BRN,MX1ATOM) INTEGER*4 S1_IBACK (MX1ATOM) INTEGER*4 S1_IFORW (MX1ATOM) INTEGER*4 S1_ICHEM (MX1ATOM) INTEGER*4 S1_CONN_S (MX1ATOM) INTEGER*4 S1_CONN_F (MX1ATOM) INTEGER*4 S1_ISTART (MX1ATOM) INTEGER*4 S1_IFINISH(MX1ATOM) CHARACTER S1_BACK (MX1ATOM)*4 CHARACTER S1_FORW (MX1ATOM)*4 CHARACTER S1_CHEM (MX1ATOM)*4 CHARACTER S1_HBT (MX1ATOM)*1 CHARACTER S1_ID_PSI (MX1ATOM)*16 CHARACTER S1_FTREE *1 C S1_VDW - Van_der_Waals radius. C S1_CHAR - Charge C S1_DIST - C S1_THT - C S1_PSI - C S1_INEW,S1_IOLD,S1_ILIB C S1_NDIST,S1_IEXTR,S1_CONN,S1_LENCON C S1_IBACK - C S1_IFORW - C S1_BACK - C S1_FORW - C S1_ICHEM - chemical type number. C S1_CHEM - chemical type. C S1_HBT - Type of hydrogen. Donor "D",acceptor "A",both "B" or "N". C S1_ID_PSI - C S1_FTREE C ---------------------------------------------------------- c COMMON /CR2ATM/ c c * C2_XYZ,C2_CSD,C2_BISO,C2_BSD,C2_ANIS,C2_ASD,C2_OCC,C2_OSD c *,C2_USER,C2_NATOM,C2_NALT,C2_IGLOBAL,C2_IALT,C2_IGATM,C2_IRES c *,C2_IGRES,C2_ICH,C2_SF_ID c c *,C2_ANAME,C2_ANAME_INP,C2_ASYMB,C2_ATYPE,C2_ALT,C2_CORR,C2_BTYPE,C2_RNAME c *,C2_CODE1,C2_PNUM,C2_RTYPE,C2_S_TERM,C2_F_TERM,C2_FSC,C2_FSA c *,C2_FUS,C2_HFLAG,C2_SEG c INTEGER ICR2ATM_SIZE_I PARAMETER (ICR2ATM_SIZE_I = MX1ATOM*26 + 6 ) INTEGER ICR2ATM_SIZE_C PARAMETER (ICR2ATM_SIZE_C = MX1ATOM*20 + 53 + MX1ATOM*16) REAL C2_XYZ (3,MX1ATOM) REAL C2_CSD (3,MX1ATOM) REAL C2_BISO ( MX1ATOM) REAL C2_BSD ( MX1ATOM) REAL C2_ANIS (6,MX1ATOM) REAL C2_ASD (6,MX1ATOM) REAL C2_OCC ( MX1ATOM) REAL C2_OSD ( MX1ATOM) REAL C2_USER ( MX1ATOM) INTEGER*4 C2_NATOM INTEGER*4 C2_NALT (MX1ATOM) INTEGER*4 C2_IGLOBAL INTEGER*4 C2_IALT (MX1ATOM) INTEGER*4 C2_IGATM INTEGER*4 C2_IRES INTEGER*4 C2_IGRES INTEGER*4 C2_ICH INTEGER*4 C2_SF_ID (MX1ATOM) CHARACTER C2_ANAME (MX1ATOM)*4 CHARACTER C2_ANAME_INP(MX1ATOM)*4 CHARACTER C2_ASYMB (MX1ATOM)*4 CHARACTER C2_ATYPE (MX1ATOM)*1 CHARACTER C2_ALT (MX1ATOM)*1 CHARACTER C2_CORR (MX1ATOM)*1 CHARACTER C2_BTYPE (MX1ATOM)*1 CHARACTER C2_RNAME * 16 CHARACTER C2_CODE1 * 1 CHARACTER C2_PNUM *12 CHARACTER C2_RTYPE *16 CHARACTER C2_S_TERM * 16 CHARACTER C2_F_TERM * 16 CHARACTER C2_FSC (MX1ATOM)*1 CHARACTER C2_FSA (MX1ATOM)*1 CHARACTER C2_FUS (MX1ATOM)*1 CHARACTER C2_HFLAG (MX1ATOM)*1 CHARACTER C2_SEG (MX1ATOM)*16 C ------------------------------------------------- c COMMON /CR2STR/ c c * S2_VDW,S2_ION,S2_CHAR,S2_DIST,S2_THT,S2_PSI,S2_INEW,S2_IOLD,S2_ILIB C *,S2_ICRD c *,S2_NDIST,S2_NEXTR,S2_IEXTR,S2_CONN,S2_LENCON,S2_IBACK,S2_IFORW c *,S2_ICHEM,S2_ISTART,S2_IFINISH,S2_CONN_S,S2_CONN_F c c *,S2_BACK,S2_FORW,S2_CHEM,S2_HBT,S2_ID_PSI,S2_FTREE c INTEGER ICR2STR_SIZE_I PARAMETER (ICR2STR_SIZE_I = * MX1EXT*MX1ATOM + MX1BRN*MX1ATOM*2 + MX1ATOM*19 ) INTEGER ICR2STR_SIZE_C PARAMETER (ICR2STR_SIZE_C = MX1ATOM*21 + 1 ) REAL S2_VDW (MX1ATOM) REAL S2_ION (MX1ATOM) REAL S2_CHAR (MX1ATOM) REAL S2_DIST (MX1ATOM) REAL S2_THT (MX1ATOM) REAL S2_PSI (MX1ATOM) INTEGER*4 S2_INEW (MX1ATOM) INTEGER*4 S2_IOLD (MX1ATOM) INTEGER*4 S2_ILIB (MX1ATOM) INTEGER*4 S2_ICRD (MX1ATOM) INTEGER*4 S2_NDIST (MX1ATOM) INTEGER*4 S2_NEXTR (MX1ATOM) INTEGER*4 S2_IEXTR (MX1EXT,MX1ATOM) INTEGER*4 S2_CONN (MX1BRN,MX1ATOM) INTEGER*4 S2_LENCON (MX1BRN,MX1ATOM) INTEGER*4 S2_IBACK (MX1ATOM) INTEGER*4 S2_IFORW (MX1ATOM) INTEGER*4 S2_ICHEM (MX1ATOM) INTEGER*4 S2_CONN_S (MX1ATOM) INTEGER*4 S2_CONN_F (MX1ATOM) INTEGER*4 S2_ISTART (MX1ATOM) INTEGER*4 S2_IFINISH(MX1ATOM) CHARACTER S2_BACK (MX1ATOM)*4 CHARACTER S2_FORW (MX1ATOM)*4 CHARACTER S2_CHEM (MX1ATOM)*4 CHARACTER S2_HBT (MX1ATOM)*1 CHARACTER S2_ID_PSI (MX1ATOM)*16 CHARACTER S2_FTREE *1 C ============================================================== C ============================================================== C C Connectivities. C C initialization in INIT_CONN_INF / GETLIB (make_lib.f) / C C ------------------------------------------------------------------- INTEGER NSTOR_PAR PARAMETER ( NSTOR_PAR = 50 ) INTEGER NSTORPAR_SIZE_I PARAMETER ( NSTORPAR_SIZE_I = NSTOR_PAR*16 + 1 + MAXLLNK*3 ) INTEGER NSTORPAR_SIZE_C PARAMETER ( NSTORPAR_SIZE_C = NSTOR_PAR*4 ) C COMMON /COM_CONN_INF/ N_STOR,IFLAG_STOR,ICONN_ATOM_IND C * ,X_STOR,Y_STOR,Z_STOR,BOND_IDL C C * ,ATOM_STOR C ------------------------------------------------------------------- C --- INTEGER ICONN_ATOM_IND(2,MAXLLNK) INTEGER N_STOR,IFLAG_STOR(NSTOR_PAR,2) REAL X_STOR(NSTOR_PAR,2),Y_STOR(NSTOR_PAR,2) * ,Z_STOR(NSTOR_PAR,2),BOND_IDL(MAXLLNK) C -- CHARACTER ATOM_STOR(NSTOR_PAR)*4 C ------------------------------------------------------------------- C =============================================================== C Library of energetic parameters. C c PARAMETER (MAXETYP = 300 ) c PARAMETER (MAXBTYP = 500 ) c PARAMETER (MAXWTYP = 500 ) c PARAMETER (MAXHTYP = 300 ) c PARAMETER (MAXATYP =1500 ) c PARAMETER (MAXTTYP = 500 ) c PARAMETER (MAXSTYP = 100 ) C C=================================================================== C COMMON /LBE_ATOM/ LEA_WEIGHT,LEA_RADIUS,LEA_HRADIUS,LEA_IRADIUS C * ,LEA_POLAR,LEA_HPOLAR,LEA_VALENCY,LEA_SP C * ,LEA_NATOM,LEA_IATOM C * ,LEA_ANAME,LEA_ENAME,LEA_HTYPE,LEA_TYPE INTEGER LEA_PAR_SIZE_I PARAMETER (LEA_PAR_SIZE_I = MAXETYP*16 + 2 ) INTEGER LEA_PAR_SIZE_C PARAMETER (LEA_PAR_SIZE_C = MAXETYP*10 ) REAL LEA_WEIGHT (MAXETYP) REAL LEA_RADIUS (MAXETYP) REAL LEA_HRADIUS(MAXETYP) REAL LEA_IRADIUS(MAXETYP) REAL LEA_POLAR (MAXETYP) REAL LEA_HPOLAR (MAXETYP) INTEGER*4 LEA_VALENCY(MAXETYP) INTEGER*4 LEA_SP (MAXETYP) INTEGER*4 LEA_NATOM,LEA_IATOM CHARACTER LEA_ANAME (MAXETYP)*4 CHARACTER LEA_ENAME (MAXETYP)*4 CHARACTER LEA_HTYPE (MAXETYP)*1 CHARACTER LEA_TYPE (MAXETYP)*1 C --------------------------------------------- C COMMON /LBE_BOND/ LEB_CONST,LEB_LENGTH,LEB_NBOND,LEB_IBOND C * ,LEB_1ATM,LEB_2ATM C * ,LEB_TYPE INTEGER LEB_PAR_SIZE_I PARAMETER (LEB_PAR_SIZE_I = MAXBTYP*4 + 2 ) INTEGER LEB_PAR_SIZE_C PARAMETER (LEB_PAR_SIZE_C = MAXBTYP*16 ) REAL LEB_CONST (MAXBTYP) REAL LEB_LENGTH (MAXBTYP) INTEGER*4 LEB_NBOND,LEB_IBOND INTEGER*4 LEB_I1ATM (MAXBTYP) INTEGER*4 LEB_I2ATM (MAXBTYP) CHARACTER LEB_1ATM (MAXBTYP)*4 CHARACTER LEB_2ATM (MAXBTYP)*4 CHARACTER LEB_TYPE (MAXBTYP)*16 C --------------------------------------------- C COMMON /LBE_ANGL/ LEG_CONST,LEG_ANGLE,LEG_NANGL,LEG_IANGL C * ,LEG_1ATM,LEG_2ATM,LEG_3ATM INTEGER LEG_PAR_SIZE_I PARAMETER (LEG_PAR_SIZE_I = MAXATYP*5 + 2 ) INTEGER LEG_PAR_SIZE_C PARAMETER (LEG_PAR_SIZE_C = MAXATYP*12 ) REAL LEG_CONST (MAXATYP) REAL LEG_ANGLE (MAXATYP) INTEGER*4 LEG_NANGL,LEG_IANGL INTEGER*4 LEG_I1ATM (MAXATYP) INTEGER*4 LEG_I2ATM (MAXATYP) INTEGER*4 LEG_I3ATM (MAXATYP) CHARACTER LEG_1ATM (MAXATYP)*4 CHARACTER LEG_2ATM (MAXATYP)*4 CHARACTER LEG_3ATM (MAXATYP)*4 C --------------------------------------------- C COMMON /LBE_TORS/ LET_CONST,LET_ANGLE,LET_NTORS,LET_ITORS C * ,LET_PRD C * ,LET_1ATM,LET_2ATM,LET_3ATM,LET_4ATM C * ,LET_LABEL INTEGER LET_PAR_SIZE_I PARAMETER (LET_PAR_SIZE_I = MAXTTYP*3 + 2 ) INTEGER LET_PAR_SIZE_C PARAMETER (LET_PAR_SIZE_C = MAXTTYP*24 ) REAL LET_CONST (MAXTTYP) REAL LET_ANGLE (MAXTTYP) INTEGER*4 LET_NTORS,LET_ITORS INTEGER*4 LET_PRD (MAXTTYP) CHARACTER LET_1ATM (MAXTTYP)*4 CHARACTER LET_2ATM (MAXTTYP)*4 CHARACTER LET_3ATM (MAXTTYP)*4 CHARACTER LET_4ATM (MAXTTYP)*4 CHARACTER LET_LABEL (MAXTTYP)*16 C --------------------------------------------- C COMMON /LBE_VDW/ LEW_EMIN,LEW_RMIN,LEW_NCONT,LEW_ICONT C * ,LEW_1ATM,LEW_2ATM C * ,LEW_HFLAG INTEGER LEW_PAR_SIZE_I PARAMETER (LEW_PAR_SIZE_I = MAXWTYP*2 + 2 ) INTEGER LEW_PAR_SIZE_C PARAMETER (LEW_PAR_SIZE_C = MAXWTYP*9 ) REAL LEW_EMIN (MAXWTYP) REAL LEW_RMIN (MAXWTYP) INTEGER*4 LEW_NCONT,LEW_ICONT CHARACTER LEW_1ATM (MAXWTYP)*4 CHARACTER LEW_2ATM (MAXWTYP)*4 CHARACTER LEW_HFLAG (MAXWTYP)*1 C --------------------------------------------- C COMMON /LBE_HBOND/ LEH_EMIN,LEH_DIST,LEH_NHBOND,LEH_IHBOND C * ,LEH_1ATM,LEH_2ATM INTEGER LEH_PAR_SIZE_I PARAMETER (LEH_PAR_SIZE_I = MAXHTYP*2 + 2 ) INTEGER LEH_PAR_SIZE_C PARAMETER (LEH_PAR_SIZE_C = MAXHTYP*16 ) REAL LEH_EMIN (MAXHTYP) REAL LEH_DIST (MAXHTYP) INTEGER*4 LEH_NHBOND,LEH_IHBOND CHARACTER LEH_1ATM (MAXHTYP)*4 CHARACTER LEH_2ATM (MAXHTYP)*4 C --------------------------------------------- C COMMON /LBE_ASYN/ LES_NSYN,LES_ISYN C * ,LES_ATYP,LES_STYP INTEGER LES_PAR_SIZE_I PARAMETER (LES_PAR_SIZE_I = 2 ) INTEGER LES_PAR_SIZE_C PARAMETER (LES_PAR_SIZE_C = MAXSTYP*16 ) INTEGER*4 LES_NSYN,LES_ISYN CHARACTER LES_ATYP (MAXSTYP)*4 CHARACTER LES_STYP (MAXSTYP)*4 C --------------------------------------------- C ============================================================ INTEGER LMB_TOTAL_I PARAMETER (LMB_TOTAL_I = * LBM_LIST_SIZE_I + LBM_SYNO_SIZE_I + LBM_DERI_SIZE_I + * LBM_LINK_SIZE_I + LBM_ATOM_SIZE_I + * LBM_CONN_SIZE_I + LBM_BOND_SIZE_I + LBM_ANGL_SIZE_I + * LBM_CHIR_SIZE_I + LBM_TORS_SIZE_I + LBM_PLAN_SIZE_I + * LBL_LIST_SIZE_I + LBL_ATOM_SIZE_I + * LBL_CONN_SIZE_I + LBL_BOND_SIZE_I + LBL_ANGL_SIZE_I + * LBL_CHIR_SIZE_I + LBL_TORS_SIZE_I + LBL_PLAN_SIZE_I + * LMD_LIST_SIZE_I + LMD_RLIST_SIZE_I + LMD_ATOM_SIZE_I + * LMD_CONN_SIZE_I + LMD_BOND_SIZE_I + LMD_ANGL_SIZE_I + * LMD_CHIR_SIZE_I + LMD_TORS_SIZE_I + LMD_PLAN_SIZE_I + * LIBSFC_SIZE_I + LIBSYM_SIZE_I + * L1M_LIST_SIZE_I + * L1M_ATOM_SIZE_I + L1M_CONN_SIZE_I + L1M_BOND_SIZE_I + * L1M_ANGL_SIZE_I + L1M_TORS_SIZE_I + L1M_CHIR_SIZE_I + * L1M_PLAN_SIZE_I + * L2M_LIST_SIZE_I + * L2M_ATOM_SIZE_I + L2M_CONN_SIZE_I + L2M_BOND_SIZE_I + * L2M_ANGL_SIZE_I + L2M_TORS_SIZE_I + L2M_CHIR_SIZE_I + * L2M_PLAN_SIZE_I + * ICR1ATM_SIZE_I + ICR1STR_SIZE_I + ICR2ATM_SIZE_I + * ICR2STR_SIZE_I + NSTORPAR_SIZE_I + * LEA_PAR_SIZE_I + LEB_PAR_SIZE_I + LEG_PAR_SIZE_I + * LET_PAR_SIZE_I + LEW_PAR_SIZE_I + LEH_PAR_SIZE_I + * LES_PAR_SIZE_I + LBM_INDX_SIZE_I ) INTEGER LMB_TOTAL_C PARAMETER (LMB_TOTAL_C = * LBM_LIST_SIZE_C + LBM_SYNO_SIZE_C + LBM_DERI_SIZE_C + * LBM_LINK_SIZE_C + LBM_ATOM_SIZE_C + * LBM_CONN_SIZE_C + LBM_BOND_SIZE_C + LBM_ANGL_SIZE_C + * LBM_CHIR_SIZE_C + LBM_TORS_SIZE_C + LBM_PLAN_SIZE_C + * LBL_LIST_SIZE_C + LBL_ATOM_SIZE_C + * LBL_CONN_SIZE_C + LBL_BOND_SIZE_C + LBL_ANGL_SIZE_C + * LBL_CHIR_SIZE_C + LBL_TORS_SIZE_C + LBL_PLAN_SIZE_C + * LMD_LIST_SIZE_C + LMD_RLIST_SIZE_C + LMD_ATOM_SIZE_C + * LMD_CONN_SIZE_C + LMD_BOND_SIZE_C + LMD_ANGL_SIZE_C + * LMD_CHIR_SIZE_C + LMD_TORS_SIZE_C + LMD_PLAN_SIZE_C + * LIBSFC_SIZE_C + LIBSYM_SIZE_C + * L1M_LIST_SIZE_C + * L1M_ATOM_SIZE_C + L1M_CONN_SIZE_C + L1M_BOND_SIZE_C + * L1M_ANGL_SIZE_C + L1M_TORS_SIZE_C + L1M_CHIR_SIZE_C + * L1M_PLAN_SIZE_C + * L2M_LIST_SIZE_C + * L2M_ATOM_SIZE_C + L2M_CONN_SIZE_C + L2M_BOND_SIZE_C + * L2M_ANGL_SIZE_C + L2M_TORS_SIZE_C + L2M_CHIR_SIZE_C + * L2M_PLAN_SIZE_C + * ICR1ATM_SIZE_C + ICR1STR_SIZE_C + ICR2ATM_SIZE_C + * ICR2STR_SIZE_C + NSTORPAR_SIZE_C + * LEA_PAR_SIZE_C + LEB_PAR_SIZE_C + LEG_PAR_SIZE_C + * LET_PAR_SIZE_C + LEW_PAR_SIZE_C + LEH_PAR_SIZE_C + * LES_PAR_SIZE_C + LBM_INDX_SIZE_C ) INTEGER LMB_TOTAL PARAMETER (LMB_TOTAL = LMB_TOTAL_I + LMB_TOTAL_C/4 + 8) C ============================================================