X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fcontact.f;h=ead03326b5f54aa63298376cb6071206ce63775f;hb=58980cd5a21077fd523753ffccc036765ef70d82;hp=cc4e0b7ae941d59a250079c052b7d065d40d8a66;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git

diff --git a/source/unres/src-HCD-5D/contact.f b/source/unres/src-HCD-5D/contact.f
index cc4e0b7..ead0332 100644
--- a/source/unres/src-HCD-5D/contact.f
+++ b/source/unres/src-HCD-5D/contact.f
@@ -38,7 +38,7 @@ c         print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
           i2=icont(2,i)
           it1=itype(i1)
           it2=itype(i2)
-          write (iout,'(i3,2x,a,i4,2x,a,i4)') 
+          write (iout,'(i5,2x,a,i5,2x,a,i4)') 
      &     i,restyp(it1),i1,restyp(it2),i2 
         enddo
       endif
@@ -114,11 +114,13 @@ c----------------------------------------------------------------------------
       kkk=0
 c     print *,'nnt=',nnt,' nct=',nct
       do i=nnt,nct-3
+        if (itype(i).eq.ntyp1) cycle
         do k=1,3
           c(k,2*nres+1)=0.5d0*(c(k,i)+c(k,i+1))
         enddo
         do j=i+2,nct-1
           do k=1,3
+            if (itype(j).eq.ntyp1) cycle
             c(k,2*nres+2)=0.5d0*(c(k,j)+c(k,j+1))
           enddo
 	  if (dist(2*nres+1,2*nres+2).lt.rcomp) then
@@ -135,7 +137,7 @@ c     print *,'nnt=',nnt,' nct=',nct
           i2=icont(2,i)
           it1=itype(i1)
           it2=itype(i2)
-          write (iout,'(i3,2x,a,i4,2x,a,i4)') 
+          write (iout,'(i10,2x,a,i7,2x,a,i7)') 
      &     i,restyp(it1),i1,restyp(it2),i2 
         enddo
       endif
@@ -182,8 +184,8 @@ c      enddo
         ii1=iharp(3,i)
         jj1=iharp(4,i)
         write (iout,*)
-        write (iout,'(20(a,i3,1x))') (restyp(itype(k)),k,k=i1,ii1)
-        write (iout,'(20(a,i3,1x))') (restyp(itype(k)),k,k=j1,jj1,-1)
+        write (iout,'(20(a,i7,1x))') (restyp(itype(k)),k,k=i1,ii1)
+        write (iout,'(20(a,i7,1x))') (restyp(itype(k)),k,k=j1,jj1,-1)
 c        do k=jj1,j1,-1
 c         write (iout,'(a,i3,$)') restyp(itype(k)),k
 c        enddo