adding contact map

[unres4.git] / source / unres / io_config.F90

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 131c789..847df40 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -3272,7 +3272,7 @@
              print *,msc(i,5),restok(i,5)
             enddo
             ip(5)=0.2
-
+!DIR$ NOUNROLL 
       do j=1,ntyp_molec(5)
        do i=1,ntyp
 !       do j=1,ntyp_molec(5)
@@ -3345,7 +3345,7 @@
 
        do i=1,ntyp
        do j=1,ntyp_molec(5)
-      if (i.eq.1) then
+      if (i.eq.10) then
       write (iout,*) 'i= ', i, ' j= ', j
       write (iout,*) 'epsi0= ', epscat(i,j)
       write (iout,*) 'sigma0= ', sigmacat(i,j)
@@ -3370,8 +3370,8 @@
       write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
       write (iout,*) 'alphapol1= ',  alphapolcat(1,j)
       write (iout,*) 'alphapol2= ',  alphapolcat(j,1)
-      write (iout,*) 'w1= ', wqdipcat(1,1,j)
-      write (iout,*) 'w2= ', wqdipcat(2,1,j)
+      write (iout,*) 'w1= ', wqdipcat(1,i,j)
+      write (iout,*) 'w2= ', wqdipcat(2,i,j)
       write (iout,*) 'debaykapcat(i,j)= ',  debaykapcat(1,j)
       endif
 
@@ -4074,6 +4074,18 @@
          istype(i)=istype_temp(i)
         enddo
        enddo
+       if ((itype(1,1).eq.ntyp1).and.itype(2,5).ne.0) then
+! I have only ions now dummy atoms in the system        
+       molnum(1)=5
+       itype(1,5)=itype(2,5)
+       itype(1,1)=0
+       do i=2,nres
+         itype(i,5)=itype(i+1,5)
+       enddo
+       itype(nres,5)=0
+       nres=nres-1
+       nres_molec(1)=nres_molec(1)-1
+      endif
 !      if (itype(1,1).eq.ntyp1) then
 !        nsup=nsup-1
 !        nstart_sup=2