ctest src_MD-M ref ene and missing files

[unres.git] / source / unres / src_MD-M / readpdb.F

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index de172bd..529224d 100644 (file)
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -65,7 +65,7 @@ C End current chain
           itype(ires_old)=ntyp1
           iterter(ires_old)=1
           ibeg=2
-          write (iout,*) "Chain ended",ires,ishift,ires_old
+c          write (iout,*) "Chain ended",ires,ishift,ires_old
           if (unres_pdb) then
             do j=1,3
               dc(j,ires)=sccor(j,iii)
@@ -102,7 +102,7 @@ C Start new residue.
               ires=ires_old
               cycle
             else if (ibeg.eq.1) then
-              write (iout,*) "BEG ires",ires
+c              write (iout,*) "BEG ires",ires
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
@@ -118,7 +118,7 @@ c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
 c Start a new chain
               ishift=-ires_old+ires-1
               ires=ires_old+1
-              write (iout,*) "New chain started",ires,ishift
+c              write (iout,*) "New chain started",ires,ishift
               ibeg=0          
             else
               ishift=ishift-(ires-ishift+ishift1-ires_old-1)
@@ -358,7 +358,7 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
           endif
         enddo
       enddo
-      write (iout,*) chain_length
+c      write (iout,*) chain_length
       if (chain_length.eq.0) chain_length=nres
       do j=1,3
       chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
@@ -374,7 +374,7 @@ c         enddo
 c        enddo
 c enddiagnostic       
 C makes copy of chains
-        write (iout,*) "symetr", symetr
+c        write (iout,*) "symetr", symetr
 
       if (symetr.gt.1) then
        call permut(symetr)
@@ -721,7 +721,7 @@ C End current chain
           itype(ires_old)=ntyp1
           iterter(ires_old)=1
           ibeg=2
-          write (iout,*) "Chain ended",ires,ishift,ires_old
+c          write (iout,*) "Chain ended",ires,ishift,ires_old
           if (unres_pdb) then
             do j=1,3
               dc(j,ires)=sccor(j,iii)
@@ -774,7 +774,7 @@ c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
 c Start a new chain
               ishift=-ires_old+ires-1
               ires=ires_old+1
-              write (iout,*) "New chain started",ires,ishift
+c              write (iout,*) "New chain started",ires,ishift
               ibeg=0          
             else
               ishift=ishift-(ires-ishift+ishift1-ires_old-1)
@@ -1006,7 +1006,6 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
       endif
       endif
         do j=1,3
-          chomo(j,i,k)=c(j,i)
           cref(j,i,cou)=c(j,i)
           cref(j,i+nres,cou)=c(j,i+nres)
           if (i.le.nres) then
@@ -1015,7 +1014,13 @@ c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
           endif
         enddo
       enddo
-      write (iout,*) chain_length
+      do i=1,2*nres
+        do j=1,3
+          chomo(j,i,k)=c(j,i)
+        enddo
+      enddo
+
+c      write (iout,*) chain_length
       if (chain_length.eq.0) chain_length=nres
       do j=1,3
       chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)