X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Freadrtns.F;h=9e80118c293b0f474fda029da820bd6eb88ce056;hb=6ac7aa57d0bfb064199114f14235b334c9389242;hp=51ac51f1fbb33534143eefed570734e9a9432bc3;hpb=dc8aad4b659fef3940a18037dc98775344242ce3;p=unres.git

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 51ac51f..9e80118 100644
--- 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)
@@ -989,7 +990,7 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
       integer ilen
       external ilen
       logical lprn
-      logical unres_pdb
+      logical unres_pdb,liiflag
 c
 c     FP - Nov. 2014 Temporary specifications for new vars
 c
@@ -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)
@@ -1339,22 +1340,34 @@ c shift data in all arrays
 c
       if (waga_dist.ne.0.0d0) then
         ii=0
+        liiflag=.true.
         do i=nnt,nct-2 
          do j=i+2,nct 
           ii=ii+1
-          if (ii_in_use(ii).eq.0) then 
-             do ki=ii,lim_odl-1
-              ires_homo(ki)=ires_homo(ki+1)
-              jres_homo(ki)=jres_homo(ki+1)
-              ii_in_use(ki)=ii_in_use(ki+1)
+          if (ii_in_use(ii).eq.0.and.liiflag) then
+            liiflag=.false.
+            iistart=ii
+          endif
+          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)
+              jres_homo(ki)=jres_homo(ki+iishift)
+              ii_in_use(ki)=ii_in_use(ki+iishift)
               do k=1,constr_homology
-               odl(k,ki)=odl(k,ki+1)
-               sigma_odl(k,ki)=sigma_odl(k,ki+1)
-               l_homo(k,ki)=l_homo(k,ki+1)
+               odl(k,ki)=odl(k,ki+iishift)
+               sigma_odl(k,ki)=sigma_odl(k,ki+iishift)
+               l_homo(k,ki)=l_homo(k,ki+iishift)
               enddo
              enddo
-             ii=ii-1
-             lim_odl=lim_odl-1
+             ii=ii-iishift
+             lim_odl=lim_odl-iishift
           endif
          enddo
         enddo