From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Wed, 30 Oct 2019 08:02:34 +0000 (+0100)
Subject: bugfix for icont in ions
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;ds=sidebyside;h=a280f55746ca567cfd02f1184da61a28fbe9ebc7;p=unres4.git

bugfix for icont in ions
---

diff --git a/source/cluster/io_clust.F90 b/source/cluster/io_clust.F90
index a75c27e..6caef1c 100644
--- a/source/cluster/io_clust.F90
+++ b/source/cluster/io_clust.F90
@@ -1282,12 +1282,13 @@
       call card_concat(controlcard,.true.)
 
       call readi(controlcard,'NRES',nres_molec(1),0)
-      call readi(controlcard,"NRES_NUCL",nres_molec(2),0)
-      call readi(controlcard,"NRES_CAT",nres_molec(5),0)
+      call readi(controlcard,'NRES_NUCL',nres_molec(2),0)
+      call readi(controlcard,'NRES_CAT',nres_molec(5),0)
       nres=0
       do i=1,5
        nres=nres_molec(i)+nres
       enddo
+      print *,"TU",nres_molec(:)
 
 !      call alloc_clust_arrays
       allocate(rcutoff(max_cut+1)) !(max_cut+1)
@@ -1565,6 +1566,7 @@
       else
         read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
       endif
+      print *,nres_molec(:),nres
 ! Convert sequence to numeric code
       do i=1,nres_molec(1)
         mnum=1
@@ -1574,7 +1576,9 @@
       do i=nres_molec(1)+1,nres_molec(1)+nres_molec(2)
         mnum=2
         molnum(i)=2
+        write (iout,*),i,sequence(i)
         itype(i,mnum)=rescode(i,sequence(i),iscode,mnum)
+      
       enddo
       do i=nres_molec(1)+nres_molec(2)+1,nres_molec(1)+nres_molec(2)+nres_molec(5)
         mnum=5
diff --git a/source/unres/compare.F90 b/source/unres/compare.F90
index 75a9bce..eb8ea68 100644
--- a/source/unres/compare.F90
+++ b/source/unres/compare.F90
@@ -41,14 +41,25 @@
       logical :: lprint
 !el local variables
       real(kind=8) :: co,rcomp
-      integer :: kkk,i,j,i1,i2,it1,it2,iti,itj
+      integer :: kkk,i,j,i1,i2,it1,it2,iti,itj,inum,jnum
 
       ncont=0
       kkk=3
       do i=nnt+kkk,nct
         iti=iabs(itype(i,molnum(i)))
+        if (molnum(i).lt.3) then
+                inum=i+nres
+        else
+                inum=i
+        endif
+
         do j=nnt,i-kkk
           itj=iabs(itype(j,molnum(i)))
+        if (molnum(j).lt.3) then
+                jnum=j+nres
+        else
+                jnum=j
+        endif
           if (ipot.ne.4) then
 !           rcomp=sigmaii(iti,itj)+1.0D0
             rcomp=facont*sigmaii(iti,itj)
@@ -58,7 +69,7 @@
           endif
 !         rcomp=6.5D0
 !         print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
-	  if (dist(nres+i,nres+j).lt.rcomp) then
+	  if (dist(inum,jnum).lt.rcomp) then
             ncont=ncont+1
             icont(1,ncont)=i
             icont(2,ncont)=j