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lammps/tools/ch2lmp/other/pdb_to_crd.f
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pdb_to_crd.f
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c Reads PDB file, writes out charmm file
c Uses a temp file
c PDB format
c text IATOM TYPE RES IRES X Y Z W
c A6 I5 2X A4 A4 I5 4X 3F8.3 6X F6.2
c charmm format
c ATOMNO RESNO RES TYPE X Y Z SEGID RESID Weighting
c I5 I5 1X A4 1X A4 F10.5 F10.5 F10.5 1X A4 1X A4 F10.5
c
c
character*80 infile,outfile,line
character*4 str1,type,res,code,segid,resid,residold,resold
character*1 chain
logical loxt(1000)
write (6,*) 'Give input PDB files, output will be .crd'
1 read (5,'(a)') infile
i=1
2 i=i+1
if (infile(i:i).eq.' ') then
outfile=infile(1:i-1)//'.crd'
else
goto 2
endif
open (unit=11, file=infile, status='old')
open (unit=12, file='temppdb', status='unknown')
open (unit=13, file=outfile, status='new')
write (13,'(a80)') '* converted from '//infile
write (13,'(a)') '*'
do 4 i=1,1000
4 loxt(i)=.false.
nss=0
ires=0
iat=0
residold=' '
resold=' '
do 100 i=1,100000
read (11,'(a80)',end=1000) line
read (unit=line,fmt=500) str1
if (str1.eq.'SSBO') then
nss=nss+1
goto 100
else if (str1.eq.'ATOM') then
iat= iat+1
read (unit=line,fmt=500) str1,iatom,type,res,chain,resid,
& x,y,z,a,w,code
500 format (a4,2x,i5,1x,a4,1x,a4,a1,a4,4x,3f8.3,2f6.2,6x,a4)
if ((resid.ne.residold).or.(res.ne.resold)) ires=ires+1
residold=resid
resold= res
if (chain.ne.' ') then
segid=chain//code
elseif (code.ne.' ') then
segid=code
else
segid='MAIN'
endif
if (type.eq.'CD1 ') then
if (res.eq.'ILE ') type='CD '
elseif (type.eq.'OCT1') then
type='OT1 '
elseif (type.eq.'OCT2') then
type='OT2 '
elseif (type.eq.'OXT ') then
type='OT2 '
loxt(ires)=.true.
endif
c fluch resid left
5 if (resid(1:1).eq.' ') then
resid=resid(2:4)//' '
goto 5
endif
6 if (type(1:1).eq.' ') then
type=type(2:4)//' '
goto 6
endif
write (12,600) iat,ires,res,type,x,y,z,segid,resid,w
600 format (I5,I5,1X,A4,1X,A4,3F10.5,1X,A4,1X,a4,F10.5)
else
goto 100
endif
100 continue
1000 write (6,*) 'Disulfide bonds', nss
nres=ires
write (13,'(i5)') iat
close (unit=12)
open (unit=12,file='temppdb',status='old')
do 200 i=1,100000
read (12,'(a80)',end=2000) line
read (unit=line,fmt=600) iatom,ires,res,type,x,y,z,segid,resid,w
if (loxt(ires).and.(type.eq.'O ')) type='OT1 '
write (13,600) iatom,ires,res,type,x,y,z,segid,resid,w
200 continue
2000 close (unit=11)
close (unit=12)
close (unit=13)
goto 1
end
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