Merge branch 'devel' into AFM

[unres.git] / source / unres / src_MD-M-newcorr / random_multi_chain / random.f

diff --git a/source/unres/src_MD-M-newcorr/random_multi_chain/random.f b/source/unres/src_MD-M-newcorr/random_multi_chain/random.f
new file mode 100644 (file)
index 0000000..aee6dbd
--- /dev/null
+++ b/source/unres/src_MD-M-newcorr/random_multi_chain/random.f
@@ -0,0 +1,61 @@
+      implicit none 
+      double precision vec(3,1000,20),xtemp,ytemp,ztemp
+cc vector is in the sequence: position, number of atom, number of chain
+       character*80 inname,outname,incontrol
+       character*8 junk
+       character*3 atype(1000),restyp(1000),atyptemp,resttemp,chain
+       integer natoms,i,ncopies,atnum,renum(1000),irestemp,actatom
+       integer unres,k,j,nrep
+       double precision occupan(1000),tempfact(1000),occutemp,temptemp
+       call getarg(1,inname)
+       call getarg(2,outname)
+       call getarg(3,incontrol)
+      k=18
+      call RNUNF(k)
+      write (*,*) k
+        open (6,file=incontrol, status='old')
+       read (6,*) natoms,ncopies,unres
+       open (1,file=inname, status='old')
+        if (unres.eq.0) then
+       do i=1,natoms
+        read (1,*) junk,atnum,atyptemp,resttemp,chain,irestemp,xtemp,
+     &ytemp, ztemp,occutemp,temptemp
+        vec(1,i,1)=xtemp
+        vec(2,i,1)=ytemp
+        vec(3,i,1)=ztemp
+        atype(i)=atyptemp
+        restyp(i)=resttemp
+        renum(i)=irestemp
+        occupan(i)=occutemp
+        tempfact(i)=temptemp
+       enddo
+        endif
+        if (unres.ne.0) then
+        do i=1,natoms
+        read (1,*) junk,atnum,atyptemp,resttemp,irestemp,xtemp,ytemp,
+     &ztemp
+        vec(1,i,1)=xtemp
+        vec(2,i,1)=ytemp
+        vec(3,i,1)=ztemp
+        atype(i)=atyptemp
+        restyp(i)=resttemp
+        occupan(i)=1.0
+        tempfact(i)=10.0
+        renum(i)=irestemp
+        enddo
+        endif
+       write (*,*) "end of reading"
+       open (4,file=outname)
+       junk="ATOM     "
+       do k=1,ncopies
+         if (k.eq.1) chain=" A"
+         do i=1,natoms
+         actatom=natoms*(k-1)+i
+         write (4,'(a8,i3,a4,a4,a2,i3,f12.3,2f8.3,2f6.2)') junk, actatom
+     &, atype(i),restyp(i),chain,
+     &renum(i), (vec(j,i,k),j=1,3),occupan(i),tempfact(i)
+         enddo
+      write (4,'(a3)') "TER"
+      enddo
+      end
+