X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fmolread_zs.F;h=0fd0d45591399198edf9ba9b01c74b65a8807c51;hb=61e3ac7683f0bf1b86acf2fe81ea2a7e3f9f9c0f;hp=579d85a61360e8d78513ddd141a81970c3a8f07f;hpb=175f9b9db89039e8aaea547c80e7fcb8ab979803;p=unres.git

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 579d85a..0fd0d45 100644
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -375,7 +375,7 @@ c-------------------------------------------------------------------------------
       integer ifrag_(2,100),ipair_(2,100)
       double precision wfrag_(100),wpair_(100)
       character*500 controlcard
-c      write (iout,*) "Calling read_dist_constr"
+      write (iout,*) "Calling read_dist_constr",constr_dist
 c      write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
 c      call flush(iout)
       call card_concat(controlcard,.true.)
@@ -471,8 +471,14 @@ c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
         endif
       enddo 
       do i=1,ndist_
+       if (constr_dist.eq.11) then
+         read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+     &     ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
+         fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+       else
         read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
      &     ibecarb(i),forcon(nhpb+1)
+       endif
         if (forcon(nhpb+1).gt.0.0d0) then
           nhpb=nhpb+1
           if (ibecarb(i).gt.0) then
@@ -484,8 +490,14 @@ c        write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
         endif
       enddo
       do i=1,nhpb
+       if (constr_dist.eq.11) then
+          write (iout,'(a,3i5,2f8.2,i2,2f10.1)') "+dist.constr11 ",
+     &     i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i),
+     &     fordepth(i)
+       else
           write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
      &     i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
+       endif
       enddo
       call flush(iout)
       return
@@ -529,7 +541,7 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
       logical lprn /.true./
       integer ilen
       external ilen
-      logical unres_pdb
+      logical unres_pdb,liiflag
 c
 c     FP - Nov. 2014 Temporary specifications for new vars
 c
@@ -552,7 +564,7 @@ c Alternative: reading from input
       call reada(controlcard,"HOMOL_SCD",waga_d,1.0d0) ! new
       call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma
       call reada(controlcard,'DIST2_CUT',dist2_cut,9999.0d0)
-      call readi(controlcard,"HOMOL_SET",homol_nset,1)
+      call readi(controlcard,"HOMOL_NSET",homol_nset,1)
       read2sigma=(index(controlcard,'READ2SIGMA').gt.0)
       call readi(controlcard,"IHSET",ihset,1)       
       if (homol_nset.gt.1)then
@@ -856,22 +868,34 @@ 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