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This commit is contained in:
Kurt Glaesmann 2009-07-16 18:20:10 +00:00
parent 24b4d871e4
commit 660a41d7bc
3 changed files with 0 additions and 50 deletions
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2
src/prepar/ChangeLog
View file

@ -118,5 +118,3 @@ Jan 29 1999 Add MODEL option
Add input LINK command
Add CHAIN option
Change in topology format
Jul 2 2009 Add support for PDB files that left justify atomic type
Jul 16 2009 Fix pre_protein

24
src/prepar/pre_pdbseq.F
View file

@ -186,18 +186,6 @@ c if(nchain.eq.1) cseq(1,iseq)(4:5)='_N'
latm(2,iatm)=pre_atnum(card(77:78))
if(latm(2,iatm).eq.0) latm(2,iatm)=pre_atnum(card(13:14))
catm(1,iatm)(1:4)=card(13:16)
c shift it to get justifcation correct
if (catm(1,iatm)(2:2) .eq. ' ') then
catm(1,iatm)(2:2) = catm(1,iatm)(3:3)
catm(1,iatm)(3:3) = catm(1,iatm)(4:4)
catm(1,iatm)(4:4) = ' '
endif
if (catm(1,iatm)(2:2) .eq. ' ') then
catm(1,iatm)(2:2) = catm(1,iatm)(3:3)
catm(1,iatm)(3:3) = catm(1,iatm)(4:4)
catm(1,iatm)(4:4) = ' '
endif
c
read(card(31:54),'(3f8.3)') (xatm(j,iatm),j=1,3)
endif
goto 1
@ -242,18 +230,6 @@ c if(nchain.eq.1) cseq(1,iseq)(4:5)='_N'
latm(2,iatm)=pre_atnum(card(77:78))
if(latm(2,iatm).eq.0) latm(2,iatm)=pre_atnum(card(13:14))
catm(1,iatm)(1:4)=card(13:16)
c shift it to get justifcation correct
if (catm(1,iatm)(2:2) .eq. ' ') then
catm(1,iatm)(2:2) = catm(1,iatm)(3:3)
catm(1,iatm)(3:3) = catm(1,iatm)(4:4)
catm(1,iatm)(4:4) = ' '
endif
if (catm(1,iatm)(2:2) .eq. ' ') then
catm(1,iatm)(2:2) = catm(1,iatm)(3:3)
catm(1,iatm)(3:3) = catm(1,iatm)(4:4)
catm(1,iatm)(4:4) = ' '
endif
c
read(card(31:54),'(3f8.3)') (xatm(j,iatm),j=1,3)
endif
goto 1

24
src/prepar/pre_rdpdb.F
View file

@ -149,18 +149,6 @@ c
endif
1002 format(a6,6x,a4,a1,a3,1x,a1,i4,4x,3f8.3)
2002 format(a6,6x,a4,a1,a3,i6,4x,3f8.3)
c shift it to get justifcation correct
if (nama(2:2) .eq. ' ') then
nama(2:2) = nama(3:3)
nama(3:3) = nama(4:4)
nama(4:4) = ' '
endif
if (nama(2:2) .eq. ' ') then
nama(2:2) = nama(3:3)
nama(3:3) = nama(4:4)
nama(4:4) = ' '
endif
c
if(util_print('where',print_debug)) then
if(lrgpdb.eq.0) then
write(lfnout,1002) hdr,nama,alocal,namr,achain,num,x,y,z
@ -168,18 +156,6 @@ c
write(lfnout,2002) hdr,nama,alocal,namr,num,x,y,z
endif
endif
c shift it to get justifcation correct
if (nama(2:2) .eq. ' ') then
nama(2:2) = nama(3:3)
nama(3:3) = nama(4:4)
nama(4:4) = ' '
endif
if (nama(2:2) .eq. ' ') then
nama(2:2) = nama(3:3)
nama(3:3) = nama(4:4)
nama(4:4) = ' '
endif
c
if(alocal.ne.' '.and.alocal.ne.altloc.and.altloc.ne.'*') goto 100
if(achain.ne.' '.and.achain.ne.chain.and.chain.ne.'*') goto 100
c