working gradient for cations

[unres4.git] / source / cluster / io_clust.F90

diff --git a/source/cluster/io_clust.F90 b/source/cluster/io_clust.F90
index a75c27e..6caef1c 100644 (file)
--- 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