Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / xdrfpdb / src-M / xdrf2pdb1.f

diff --git a/source/xdrfpdb/src-M/xdrf2pdb1.f b/source/xdrfpdb/src-M/xdrf2pdb1.f
new file mode 100644 (file)
index 0000000..7409d7d
--- /dev/null
+++ b/source/xdrfpdb/src-M/xdrf2pdb1.f
@@ -0,0 +1,140 @@
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.CHAIN'
+      include 'COMMON.INTERACT'
+      include 'COMMON.SBRIDGE'
+      real*4 coord(3,1000)
+      real*4 prec,potE,efree,rmsdev
+      real*8 etot
+      character*80 arg,seqfile,pdbfile
+      character*3 sequenc(maxres)
+      character*50 tytul
+      character*8 onethree,cfreq
+      character*8 ucase
+      external ucase
+      logical oneletter
+      integer rescode
+      external rescode
+      logical ilen,iblnk
+      
+      ifreq=1
+      if (iargc().lt.4) then
+        print '(a)',
+     &    "Usage: xdrf2pdb one/three seqfile cxfile conf [pdbfile]"
+        stop
+      endif
+      call getarg(1,onethree)
+      onethree = ucase(onethree)
+      if (onethree.eq.'ONE') then
+        oneletter = .true.
+      else if (onethree.eq.'THREE') then
+        oneletter = .false.
+      else
+        print *,"ONE or THREE must be specified"
+      endif
+      call getarg(2,seqfile)
+      open (1,file=seqfile,status='old')
+      if (oneletter) then
+        read(1,'(80a1)',end=10,err=10) (sequenc(i)(1:1),i=1,maxres)
+   10   continue
+        nres=i
+        i=0
+        do while (.not.iblnk(sequenc(i+1)(1:1)))
+          i=i+1
+        enddo 
+        nres=i
+        do i=1,nres
+          itype(i)=rescode(i,sequenc(i),1)
+        enddo
+      else
+        read(1,'(20(a3,1x))',end=11,err=11) (sequenc(i),i=1,maxres)
+   11   continue
+        nres=i
+        print *,"nres",nres
+        do i=1,nres
+          print *,i," ",sequenc(i)
+        enddo
+        print *
+        i=0
+        do while (.not.iblnk(sequenc(i+1)(1:1)))
+          print *,i+1," ",sequenc(i+1)," ",sequenc(i+1)(1:1)
+          i=i+1
+        enddo 
+        nres=i
+        print *,"nres",nres
+        do i=1,nres
+          itype(i)=rescode(i,sequenc(i),0)
+        enddo
+        print *,(itype(i),i=1,nres)
+      endif
+      call getarg(3,arg)
+      iext = index(arg,'.cx') - 1
+      if (iext.lt.0) then
+        print *,"Error - not a cx file"
+        stop
+      endif
+      print *,"arg ",arg
+      call getarg(4,cfreq)
+      read (cfreq,*) iconf
+      print *,"iconf",iconf
+      if (iargc().gt.4) then
+        call getarg(5,pdbfile)
+      else
+        pdbfile=arg(:iext)//'.pdb'
+      endif
+      open(9,file=pdbfile)
+      nnt = 1
+      if (itype(1).eq.21) nnt = 2
+      nct=nres
+      if (itype(nres).eq.21) nct = nres-1
+c      if (nct.eq.nres-1) nres=nres-1
+c      if (nnt.eq.2) nres=nres-1
+
+      print *,"nres",nres," nnt",nnt," nct",nct
+
+      call xdrfopen(ixdrf,arg, "r", iret)
+      print *,"iret",iret 
+      kk = 0
+      do while(.true.) 
+       prec=10000.0
+       isize=0
+       call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
+       call xdrfint(ixdrf, nss, iret) 
+       do j=1,nss
+        call xdrfint(ixdrf, ihpb(j), iret)
+        call xdrfint(ixdrf, jhpb(j), iret)
+       enddo
+       call xdrffloat(ixdrf, potE, iret)
+       if(iret.eq.0) exit
+       kk = kk + 1
+       call xdrffloat(ixdrf, efree, iret)
+       call xdrffloat(ixdrf, rmsdev, iret)
+       call xdrfint(ixdrf, iscor, iret)
+       if (kk.eq.iconf) then
+         print *,"pote",pote," efree",efree," rmsdev",rmsdev
+
+         print *,"isize",isize
+
+         if (isize .ne. nres+nct-nnt+1) then
+           print *,"Error: inconsistent sizes",isize,nres+nct-nnt+1
+         endif
+         do i=1,nres
+           do j=1,3
+             c(j,i)=coord(j,i)
+           enddo
+         enddo
+         ii = 0
+         do i=nnt,nct
+           ii = ii + 1 
+           do j=1,3
+             c(j,i+nres)=coord(j,ii+nres)
+           enddo
+         enddo
+         etot=potE
+         write (tytul,'(a,i6)') "Structure",kk
+         call pdbout(etot,tytul,9)
+         stop
+       endif
+      enddo
+     
+      end