- Timestamp:
- 09/05/08 11:49:42 (16 years ago)
- Branches:
- master
- Children:
- fafe4d6
- Parents:
- 2ebb8b6
- File:
-
- 1 edited
Legend:
- Unmodified
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INCP.H
r2ebb8b6 rbd2278d 1 c......................2 ccontents of a PDB file3 c......................1 ! ...................... 2 ! contents of a PDB file 3 ! ...................... 4 4 5 5 parameter (MXCHP =100, ! max. no. of polypeptide chains 6 #MXRSP =1000, ! max. no. of residues7 #MXATP =10000) ! max. no. of atoms6 & MXRSP =1000, ! max. no. of residues 7 & MXATP =10000) ! max. no. of atoms 8 8 9 cnchp - no. of polypeptide chains10 cnchrsp() - no. of residues / chain11 cnrsp - total no. of residues12 cirsatp() - index of 1st atom / res.13 cnrsatp() - no. of atoms / res.14 cnatp - total no. of selected atoms15 cnoatp() - atom numbers9 ! nchp - no. of polypeptide chains 10 ! nchrsp() - no. of residues / chain 11 ! nrsp - total no. of residues 12 ! irsatp() - index of 1st atom / res. 13 ! nrsatp() - no. of atoms / res. 14 ! natp - total no. of selected atoms 15 ! noatp() - atom numbers 16 16 17 17 common /pdb_i/ nchp,nchrsp(MXCHP), 18 #nrsp,irsatp(MXRSP),nrsatp(MXRSP),19 #natp,noatp(MXATP)18 & nrsp,irsatp(MXRSP),nrsatp(MXRSP), 19 & natp,noatp(MXATP) 20 20 save /pdb_i/ 21 21 22 cchnp() - chain identifiers23 crsidp() - residue identifiers (number + insertion code)24 crsnmp() - residues (sequence, 3-letter code)25 catnmp() - atom names22 ! chnp() - chain identifiers 23 ! rsidp() - residue identifiers (number + insertion code) 24 ! rsnmp() - residues (sequence, 3-letter code) 25 ! atnmp() - atom names 26 26 27 27 character chnp(MXCHP), 28 #rsidp(MXRSP)*5,rsnmp(MXRSP)*3,29 #atnmp(MXATP)*428 & rsidp(MXRSP)*5,rsnmp(MXRSP)*3, 29 & atnmp(MXATP)*4 30 30 31 31 common /pdb_c/ chnp,rsnmp,rsidp,atnmp 32 32 save /pdb_c/ 33 33 34 cxatp,yatp,zatp - atom coordinates34 ! xatp,yatp,zatp - atom coordinates 35 35 36 36 common /pdb_r/ xatp(MXATP),yatp(MXATP),zatp(MXATP) 37 37 save /pdb_r/ 38 38 39 c------------------- code to list all PDB information40 cir=041 cdo i=1,nchp42 cwrite(*,*) ' ===== chain |',chnp(i),'|'43 cdo j=1,nchrsp(i)44 cir=ir+145 cwrite(*,*) ' ----- ',rsidp(ir),' ',rsnmp(ir),' ',nrsatp(ir)46 ck1=irsatp(ir)47 ck2=k1+nrsatp(ir)-148 cdo k=k1,k249 cwrite(*,*) ' ',noatp(k),' ',atnmp(k),' ',(xyzp(l,k),l=1,3)50 cenddo51 cenddo52 cenddo39 ! ------------------- code to list all PDB information 40 ! ir=0 41 ! do i=1,nchp 42 ! write(*,*) ' ===== chain |',chnp(i),'|' 43 ! do j=1,nchrsp(i) 44 ! ir=ir+1 45 ! write(*,*) ' ----- ',rsidp(ir),' ',rsnmp(ir),' ',nrsatp(ir) 46 ! k1=irsatp(ir) 47 ! k2=k1+nrsatp(ir)-1 48 ! do k=k1,k2 49 ! write(*,*) ' ',noatp(k),' ',atnmp(k),' ',(xyzp(l,k),l=1,3) 50 ! enddo 51 ! enddo 52 ! enddo
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