C C MOLREP molecular replacement program C Copyright (C) 1999-2006 Alexei Vagin C C This code is distributed under the terms and conditions of the C CCP4 Program Suite Licence Agreement as a CCP4 Application. C A copy of the CCP4 licence can be obtained by writing to the C CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. C C ------------------------------------------------------------ COMMON/CRDINF/ CR_CELL,CR_SCALE,CR_U,CR_NSPGR,CR_SETT * ,CR_ORT_TO_FRAC,CR_FRAC_TO_ORT * ,CR_M_NCS,CR_V_NCS * ,CR_CF1,CR_CF2,CR_TOV * ,CR_NSYM,CR_NCS,CR_MULT_FLAG,CR_MODEL,CR_ISYMOP * ,CR_CD_PDB,CR_NAME_PDB,CR_DATE_PDB,CR_TITLE * ,CR_RESL_PDB,CR_RFAC_PDB * ,CR_SYMOP,CR_SPGR,CR_PDB_REC * ,CR_FLAG_HA,CR_TIME REAL CR_CELL(6) REAL CR_SCALE(3,3) REAL CR_U(3) REAL CR_ORT_TO_FRAC(3,3) REAL CR_FRAC_TO_ORT(3,3) REAL CR_M_NCS(3,3) REAL CR_V_NCS(3) REAL CR_CF1,CR_CF2,CR_TOV INTEGER*4 CR_NSPGR INTEGER*4 CR_SETT INTEGER*4 CR_NSYM INTEGER*4 CR_NCS INTEGER*4 CR_MULT_FLAG INTEGER*4 CR_MODEL INTEGER*4 CR_ISYMOP CHARACTER CR_CD_PDB*4 CHARACTER CR_NAME_PDB*40 CHARACTER CR_DATE_PDB*9 CHARACTER CR_TITLE*80 CHARACTER CR_RESL_PDB*40 CHARACTER CR_RFAC_PDB*40 CHARACTER CR_SYMOP*24 CHARACTER CR_SPGR*24 CHARACTER CR_PDB_REC*6 CHARACTER CR_FLAG_HA*1 CHARACTER CR_TIME*20 C --------------------------- C CR_CELL(6) - Unit cell parameters C CR_SCALE(3,3) - Matrix_PDB SCALE: from ort. of data entry to fract. C CR_U(3) - Vector_PDB U C CR_ORT_TO_FRAC(3,3)- C CR_FRAC_TO_ORT(3,3)- C CR_M_NCS(3,3) - C CR_V_NCS(3) - C CR_NSPGR - Space group number C CR_SETT - Setting number C CR_NSYM - C CR_NCS - C CR_ISYMOP - C CR_MULT_FLAG - C CR_CD_PDB - PDB code C CR_NAME_PDB - PDB name C CR_DATE_PDB - PDB creating date C CR_TITLE - PDB compaund C CR_RESL_PDB - C CR_RFAC_PDB - C CR_MODEL - C CR_SYMOP - C CR_SPGR - PDB symbilic name of space group C CR_PDB_REC - PDB name of record C CR_FLAG_HA - C CR_TIME - C -------------- C --------------------------------------------------------- C --------------------------------------------------------- COMMON /CRDPDB/ CR_TEMPER ,CR_WAVEL * ,CR_RES_MIN ,CR_RES_MAX * ,CR_RFAC_ALL ,CR_RFAC_OBS * ,CR_SIGMA_I ,CR_SIGMA_F * ,CR_CD_NDB ,CR_CD_CSD * ,CR_DATE_NDB ,CR_DATE_CREAT * ,CR_PROGRAM ,CR_METHOD REAL CR_TEMPER REAL CR_WAVEL REAL CR_RES_MIN REAL CR_RES_MAX REAL CR_RFAC_ALL REAL CR_RFAC_OBS REAL CR_SIGMA_I REAL CR_SIGMA_F CHARACTER CR_CD_NDB *8 CHARACTER CR_CD_CSD *8 CHARACTER CR_DATE_NDB *10 CHARACTER CR_DATE_CREAT*20 CHARACTER CR_PROGRAM *40 CHARACTER CR_METHOD *40 C ----------------------------------------------- C CR_TEMPER CR_WAVEL C CR_RES_MIN CR_RES_MAX C CR_RFAC_ALL CR_RFAC_OBS C CR_SIGMA_I CR_SIGMA_F C CR_CD_NDB CR_CD_CSD C CR_DATE_NDB CR_DATE_CREAT C CR_PROGRAM CR_METHOD C ---------------------------------------------------------------- C --------------------------------------------------------- COMMON /CRDPDB_2/ CR_RFAC_CUT ,CR_NMODEL ,CR_RMEGR_ALL * ,CR_RES_RMIN ,CR_RES_RMAX ,CR_RMEGR_OBS * ,CR_SIGMAR_I,CR_SIGMAR_F * ,CR_RMERG_IOBS * ,CR_RFREE_ALL ,CR_RFREE_OBS,CR_RFREE_CUT * ,CR_DPI,CR_ERR_CRD_MIN ,CR_ERR_CRD_MAX * ,CR_NDB_TITLE ,CR_NDB_NAME * ,CR_INFO_FLAG REAL CR_DPI REAL CR_ERR_CRD_MIN REAL CR_ERR_CRD_MAX REAL CR_RMEGR_ALL REAL CR_RMERG_OBS,CR_RMERG_IOBS REAL CR_RES_RMIN REAL CR_RES_RMAX REAL CR_SIGMAR_I REAL CR_SIGMAR_F REAL CR_RFAC_CUT REAL CR_RFREE_OBS REAL CR_RFREE_ALL REAL CR_RFREE_CAT INTEGER CR_NMODEL CHARACTER CR_NDB_TITLE *80 CHARACTER CR_NDB_NAME *80 CHARACTER CR_INFO_FLAG *1 C ------------------------------------------ C ----------------- C CR_RFAC_CUT C CR_NMODEL C CR_RMEGR_ALL C CR_RMERG_OBS,CR_RMERG_IOBS C CR_RES_RMIN C CR_RES_RMAX C CR_RFREE_ALL C CR_FREE_OBS C CR_FREE_CUT C CR_DPI C CR_ERR_CRD_MIN C CR_ERR_CRD_MAX C CR_NDB_TITLE C CR_NDB_NAME C CR_INFO_FLAG C ---------------------------------------------------------------- C ---------------------------------------------------------------- COMMON /CRDATM/ CR_XYZ,CR_CSD,CR_BISO,CR_BSD,CR_ANIS * ,CR_ASD,CR_OCC,CR_OSD,CR_UDATA * ,CR_MULT_FACTOR,CR_SURF * ,CR_IATOM,CR_IRES,CR_IATOLD,CR_IGROUP * ,CR_ANAME,CR_ASYMB,CR_ATYPE,CR_ALT,CR_CORR * ,CR_BTYPE,CR_RNAME,CR_PNUM * ,CR_RTYPE,CR_TERM,CR_CHAIN,CR_GROUP * ,CR_FSC,CR_FSA,CR_FLAG_USER,CR_SEG,CR_LINE * ,CR_LINE2 REAL CR_XYZ(3) REAL CR_CSD(3) REAL CR_BISO REAL CR_BSD REAL CR_ANIS(6) REAL CR_ASD (6) REAL CR_OCC,CR_SURF REAL CR_OSD REAL CR_UDATA(6) INTEGER*4 CR_MULT_FACTOR INTEGER*4 CR_IATOM INTEGER*4 CR_IRES INTEGER*4 CR_IATOLD INTEGER*4 CR_IGROUP CHARACTER CR_ANAME*4 CHARACTER CR_ASYMB*4 CHARACTER CR_ATYPE*1 CHARACTER CR_ALT*1 CHARACTER CR_CORR*1 CHARACTER CR_BTYPE*1 CHARACTER CR_RNAME*3 CHARACTER CR_PNUM*7 CHARACTER CR_RTYPE*16 CHARACTER CR_CHAIN*2 CHARACTER CR_GROUP*4 CHARACTER CR_TERM*8 CHARACTER CR_FSC*1 CHARACTER CR_FSA*1 CHARACTER CR_FLAG_USER*1 CHARACTER CR_SEG*4 CHARACTER CR_LINE*256 CHARACTER CR_LINE2*256 C --------------------------------------- C CR_XYZ - coordinates. C CR_CSD - sd of coords. C CR_BISO - iso.temp.factor C CR_BSD - sd iso.temp.factor C CR_ANIS - aniso.temp.factor C CR_ASD - sd aniso C CR_OCC - occupancy. C CR_OSD - sd occupancy. C CR_MULT_FACTOR - 1, 2=1/2, 3=1/3, 4=1/4, 6=1/6, 8=1/8, 12=1/12 C CR_IATOM - global serial number of atom in structure. C CR_IRES - serial number of each residue in chain C CR_IATOLD - serial number of atom in the file. C CR_IGROUP - serial number of group started from 1. C CR_ANAME - atom's name - 4 chars. C CR_ASYMB - atom's symbol - 4 chars. / for SF / C CR_ATYPE - atom's type: "M" missing,"R" rebuild,"D" dummy, "U" unknown. C CR_ALT - ID of alternative position. C CR_CORR - ID of correlated alt. positions. C CR_BTYPE - "I" or "." - iso,"A" - aniso,"O" - overal. C CR_RNAME - 3 letters code of residue. C CR_PNUM - chainID + residue's number + insertion code. C CR_RTYPE - type of residue: "pept","DNA","RNA,"solv",... C CR_TERM - type of terminus of chain: "NH3", "COO", ... C CR_CHAIN - name of chain C CR_GROUP - name of group C CR_FSC - flag of coord's sigma C CR_FSA - flag of aniso's sigma C CR_FLAG_USER - C CR_LINE - C -------------------------------------------------