Merge branch 'prerelease-3.2.1'

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

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index c40fcbb..4a6d6e7 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -36,7 +36,8 @@ C
       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,'NSTART',nstart,0)
       call readi(controlcard,'NEND',nend,0)
       call reada(controlcard,'ECUT',ecut,10.0d0)
@@ -45,7 +46,8 @@ C
       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
@@ -240,6 +242,19 @@ C Convert sequence to numeric code
       do i=1,nres
         itype(i)=rescode(i,sequence(i),iscode)
       enddo
+      if (itype(2).eq.10.and.itype(1).eq.ntyp1) then
+        write (iout,*)
+     &   "Glycine is the first full residue, initial dummy deleted"
+        do i=1,nres
+          itype(i)=itype(i+1)
+        enddo
+        nres=nres-1
+      endif
+      if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then
+        write (iout,*)
+     &   "Glycine is the last full residue, terminal dummy deleted"
+        nres=nres-1
+      endif
       print *,nres
       print '(20i4)',(itype(i),i=1,nres)
 
@@ -362,7 +377,7 @@ c      endif
             enddo
           enddo
         endif
-        call contact(.true.,ncont_ref,icont_ref)
+        call contact(print_contact_map,ncont_ref,icont_ref)
       endif
 c Read distance restraints
       if (constr_dist.gt.0) then