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Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
[unres.git]
/
source
/
xdrfpdb
/
src-M
/
xdrf2pdb-m.F
diff --git
a/source/xdrfpdb/src-M/xdrf2pdb-m.F
b/source/xdrfpdb/src-M/xdrf2pdb-m.F
index
b665b89
..
118148a
100644
(file)
--- a/
source/xdrfpdb/src-M/xdrf2pdb-m.F
+++ b/
source/xdrfpdb/src-M/xdrf2pdb-m.F
@@
-10,17
+10,18
@@
character*3 sequenc(maxres)
character*50 tytul
character*8 onethree,cfreq,cntraj,citraj
character*3 sequenc(maxres)
character*50 tytul
character*8 onethree,cfreq,cntraj,citraj
+ character*3 licz
character*8 ucase
external ucase
character*8 ucase
external ucase
- logical oneletter
+ logical oneletter, iblnk
integer rescode
external rescode
ifreq=1
integer rescode
external rescode
ifreq=1
- if (iargc().lt.3) then
+ if (iargc().lt.5) then
print '(2a)',
print '(2a)',
- & "Usage: xdrf2pdb-m one/three seqfile cxfile [freq] [pdbfile] ",
- & " [ntraj] [itraj]"
+ & "Usage: xdrf2pdb-m one/three seqfile cxfile ntraj itraj",
+ & " [pdbfile] [freq]"
stop
endif
call getarg(1,onethree)
stop
endif
call getarg(1,onethree)
@@
-61,7
+62,7
@@
c do while (.not.iblnk(sequenc(i+1)(1:1)))
itype(i)=rescode(i,sequenc(i),0)
enddo
print *,nres
itype(i)=rescode(i,sequenc(i),0)
enddo
print *,nres
- print '(a3,1x)',(sequenc(i),i=1,nres)
+ print '(20(a3,1x))',(sequenc(i),i=1,nres)
endif
call getarg(3,arg)
iext = index(arg,'.cx') - 1
endif
call getarg(3,arg)
iext = index(arg,'.cx') - 1
@@
-69,28
+70,21
@@
c do while (.not.iblnk(sequenc(i+1)(1:1)))
print *,"Error - not a cx file"
stop
endif
print *,"Error - not a cx file"
stop
endif
- if (iargc().gt.3) then
- call getarg(4,cfreq)
- read (cfreq,*) ifreq
- endif
- if (iargc().gt.4) then
- call getarg(5,pdbfile)
- else
- pdbfile=arg(:iext)//'.pdb'
- endif
+ call getarg(4,cntraj)
+ read (cntraj,*) ntraj
+ call getarg(5,citraj)
+ read (citraj,*) itraj
if (iargc().gt.5) then
if (iargc().gt.5) then
- call getarg(6,cntraj)
- read (cntraj,*) ntraj
+ call getarg(6,pdbfile)
else
else
- ntraj=1
+ write(licz,'(bz,i3.3)') itraj
+ pdbfile=arg(:iext)//'_'//licz//'.pdb'
endif
if (iargc().gt.6) then
endif
if (iargc().gt.6) then
- call getarg(7,citraj)
- read (citraj,*) itraj
- else
- itraj=1
+ call getarg(7,cfreq)
+ read (cfreq,*) ifreq
endif
endif
- print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
+c print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
open(9,file=pdbfile)
nnt = 1
if (itype(1).eq.21) nnt = 2
open(9,file=pdbfile)
nnt = 1
if (itype(1).eq.21) nnt = 2