wham debug on for NARES

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

diff --git a/source/cluster/io_clust.F90 b/source/cluster/io_clust.F90
index 1e24794..79cb8d4 100644 (file)
--- a/source/cluster/io_clust.F90
+++ b/source/cluster/io_clust.F90
@@ -887,8 +887,9 @@
       jjj=jjj+1
       chalen=int((nct-nnt+2)/symetr)
       call int_from_cart1(.false.)
-      do j=nnt+1,nct
+      do j=nnt+1,nct-1
         mnum=molnum(j)
+        write (iout,*) "Check atom",j
         if (mnum.eq.5) cycle
         if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle
         if (itype(j+1,molnum(j+1)).eq.ntyp1_molec(molnum(j+1))) cycle
@@ -1257,7 +1258,7 @@
       use control_data, only: titel,outpdb,outmol2,refstr,pdbref,&
                  iscode,symetr,punch_dist,print_dist,nstart,nend,&
                  caonly,iopt,efree,lprint_cart,lprint_int,rlamb_ele,&
-                 r_cut_ele
+                 r_cut_ele,nclust,tor_mode,scelemode
 !      implicit none
 !      include 'DIMENSIONS'
 !      include 'sizesclu.dat'
@@ -1314,7 +1315,13 @@
       call reada(controlcard,'BOXX',boxxsize,100.0d0)
       call reada(controlcard,'BOXY',boxysize,100.0d0)
       call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+      call readi(controlcard,'NCLUST',nclust,5)
 !      ions=index(controlcard,"IONS").gt.0
+      call readi(controlcard,"SCELEMODE",scelemode,0)
+      print *,"SCELE",scelemode
+      call readi(controlcard,'TORMODE',tor_mode,0)
+!C      if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+        write(iout,*) "torsional and valence angle mode",tor_mode
       call reada(controlcard,"R_CUT_ELE",r_cut_ele,15.0d0)
       call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0)
       write(iout,*) "R_CUT_ELE=",r_cut_ele