source: INCP.H@ 6650a56

Last change on this file since 6650a56 was 6650a56, checked in by baerbaer <baerbaer@…>, 15 years ago

Explicitly declare variables.

git-svn-id: svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@32 26dc1dd8-5c4e-0410-9ffe-d298b4865968

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File size: 1.7 KB
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[bd2278d]1! ......................
2! contents of a PDB file
3! ......................
[6650a56]4 integer MXCHP, MXRSP, MXATP, nchp, nchrsp, nrsp, irsatp, nrsatp
5 integer natp, noatp
6
7 double precision xatp, yatp, zatp
[e40e335]8
9 parameter (MXCHP =100, ! max. no. of polypeptide chains
[bd2278d]10 & MXRSP =1000, ! max. no. of residues
11 & MXATP =10000) ! max. no. of atoms
[e40e335]12
[bd2278d]13! nchp - no. of polypeptide chains
14! nchrsp() - no. of residues / chain
15! nrsp - total no. of residues
16! irsatp() - index of 1st atom / res.
17! nrsatp() - no. of atoms / res.
18! natp - total no. of selected atoms
19! noatp() - atom numbers
[e40e335]20
21 common /pdb_i/ nchp,nchrsp(MXCHP),
[bd2278d]22 & nrsp,irsatp(MXRSP),nrsatp(MXRSP),
23 & natp,noatp(MXATP)
[e40e335]24 save /pdb_i/
25
[bd2278d]26! chnp() - chain identifiers
27! rsidp() - residue identifiers (number + insertion code)
28! rsnmp() - residues (sequence, 3-letter code)
29! atnmp() - atom names
[e40e335]30
31 character chnp(MXCHP),
[bd2278d]32 & rsidp(MXRSP)*5,rsnmp(MXRSP)*3,
33 & atnmp(MXATP)*4
[e40e335]34
35 common /pdb_c/ chnp,rsnmp,rsidp,atnmp
36 save /pdb_c/
37
[bd2278d]38! xatp,yatp,zatp - atom coordinates
[e40e335]39
40 common /pdb_r/ xatp(MXATP),yatp(MXATP),zatp(MXATP)
41 save /pdb_r/
42
[bd2278d]43! ------------------- code to list all PDB information
44! ir=0
45! do i=1,nchp
46! write(*,*) ' ===== chain |',chnp(i),'|'
47! do j=1,nchrsp(i)
48! ir=ir+1
49! write(*,*) ' ----- ',rsidp(ir),' ',rsnmp(ir),' ',nrsatp(ir)
50! k1=irsatp(ir)
51! k2=k1+nrsatp(ir)-1
52! do k=k1,k2
53! write(*,*) ' ',noatp(k),' ',atnmp(k),' ',(xyzp(l,k),l=1,3)
54! enddo
55! enddo
56! enddo
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