gfortran wham and cluster -mcmodel=medium

[unres.git] / source / cluster / wham / src-M / readrtns.F

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 8895326..9e80118 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -91,7 +91,8 @@ C long axis of side chain
       min_var=(index(controlcard,'MINVAR').gt.0)
       plot_tree=(index(controlcard,'PLOT_TREE').gt.0)
       punch_dist=(index(controlcard,'PUNCH_DIST').gt.0)
-      call readi(controlcard,'NCUT',ncut,1)
+      call readi(controlcard,'NCUT',ncut,0)
+      call readi(controlcard,'NCLUST',nclust,5)
       call readi(controlcard,'SYM',symetr,1)
       write (iout,*) 'sym', symetr
       call readi(controlcard,'NSTART',nstart,0)
@@ -102,7 +103,8 @@ C long axis of side chain
       lgrp=(index(controlcard,'LGRP').gt.0)
       caonly=(index(controlcard,'CA_ONLY').gt.0)
       print_dist=(index(controlcard,'PRINT_DIST').gt.0)
-      call multreada(controlcard,'CUTOFF',rcutoff,ncut,-1.0d0)
+      if (ncut.gt.0) 
+     & call multreada(controlcard,'CUTOFF',rcutoff,ncut,-1.0d0)
       call readi(controlcard,'IOPT',iopt,2) 
       lside = index(controlcard,"SIDE").gt.0
       efree = index(controlcard,"EFREE").gt.0
@@ -166,8 +168,7 @@ C
 C Read weights of the subsequent energy terms.
       call card_concat(weightcard)
       write(iout,*) weightcard
-C      call reada(weightcard,'WSC',wsc,1.0d0)
-      write(iout,*) wsc
+      call reada(weightcard,'WSC',wsc,1.0d0)
       call reada(weightcard,'WLONG',wsc,wsc)
       call reada(weightcard,'WSCP',wscp,1.0d0)
       call reada(weightcard,'WELEC',welec,1.0D0)
@@ -1103,7 +1104,7 @@ c
         tpl_k_rescore="template"//kic2//".sco"
 
         unres_pdb=.false.
-        call readpdb
+        call readpdb_template(k)
         do i=1,2*nres
           do j=1,3
             crefjlee(j,i)=c(j,i)
@@ -1347,8 +1348,13 @@ c
             liiflag=.false.
             iistart=ii
           endif
-          if (ii_in_use(ii).ne.0.and..not.liiflag) then
-             iishift=ii-iistart
+          if (ii_in_use(ii).ne.0.and..not.liiflag.or.
+     &                   .not.liiflag.and.ii.eq.lim_odl) then
+             if (ii.eq.lim_odl) then
+              iishift=ii-iistart+1
+             else
+              iishift=ii-iistart
+             endif
              liiflag=.true.
              do ki=iistart,lim_odl-iishift
               ires_homo(ki)=ires_homo(ki+iishift)