cluster_wham Adam's changes

[unres.git] / source / cluster / wham / src-HCD-5D / wrtclust.f

diff --git a/source/cluster/wham/src-HCD-5D/wrtclust.f b/source/cluster/wham/src-HCD-5D/wrtclust.f
index 91fc05e..0415640 100644 (file)
--- a/source/cluster/wham/src-HCD-5D/wrtclust.f
+++ b/source/cluster/wham/src-HCD-5D/wrtclust.f
@@ -186,10 +186,10 @@ c Write out a number of conformations from each family in PDB format and
 c create InsightII command file for their displaying in different colors
         cfname=prefixp(:ilen(prefixp))//"_T"//ctemper(:ilen(ctemper))
      &    //"K_"//'ave'//exten
-        write (iout,*) "cfname",cfname
+c        write (iout,*) "cfname",cfname
         OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
         write (ipdb,'(a,f8.2)') 
-     &    "REMAR AVERAGE CONFORMATIONS AT TEMPERATURE",temper
+     &    "REMARK AVERAGE CONFORMATIONS AT TEMPERATURE",temper
         close (ipdb)
         I=1
         ICON=NCONF(1,1)
@@ -227,6 +227,13 @@ c          write (iout,*) "ncon_out",ncon_out
                 c(k,ii)=allcart(k,ii,icon)
               enddo
             enddo
+            nss=nss_all(icon)
+            write (iout,*) "ICON",icon," nss",nss
+            do k=1,nss
+              ihpb(k)=ihpb_all(k,icon)
+              jhpb(k)=jhpb_all(k,icon)
+              write (iout,*) ihpb(k),jhpb(k)
+            enddo
             call center
             call pdbout(totfree(icon)/beta_h(ib),rmstb(icon),titel)
             write (ipdb,'("TER")')
@@ -240,6 +247,7 @@ c Average structures and structures closest to average
           call ave_coord(i)
           write (ipdb,'(a,i5)') "REMARK CLUSTER",i
           call center
+          nss=0
           call pdbout(totfree_gr(i)/beta_h(ib),rmsave(i),titel)
           write (ipdb,'("TER")')
           if (print_fittest.and.(nsaxs.gt.0 .or. nhpb.gt.0 
@@ -248,13 +256,14 @@ c Average structures and structures closest to average
           else
             call closest_coord(i)
           endif
+          if (refstr) then
 c            write (iout,*) "Calling rmsnat"
-          rms_closest(i) = rmsnat(i)
-       
-          write (iout,*) "Cluster",i
-          call TMscore_sub(rmsd,gdt_ts_closest(i),gdt_ha_closest(i),
+            rms_closest(i) = rmsnat(i)
+c            write (iout,*) "Cluster",i
+            call TMscore_sub(rmsd,gdt_ts_closest(i),gdt_ha_closest(i),
      &      tmscore_closest(i),cfname,.true.)
-c          write (iout,*) "WRTCLUST: nsaxs",nsaxs," i",i
+c            write (iout,*) "WRTCLUST: nsaxs",nsaxs," i",i
+          endif
           if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
             call e_saxs(Esaxs_constr)
             Cnorm=0.0d0
@@ -529,6 +538,7 @@ c------------------------------------------------------------------------------
       include 'COMMON.CLUSTER'
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
+      include 'COMMON.SBRIDGE'
       include 'COMMON.VAR'
       include 'COMMON.FFIELD'
       include 'COMMON.TORCNSTR'
@@ -569,6 +579,11 @@ c     & " Edihcnstr",edihcnstr
           c(j,i)=allcart(j,i,jconmin)
         enddo
       enddo
+      nss=nss_all(jconmin)
+      do k=1,nss
+        ihpb(k)=ihpb_all(k,jconmin)
+        jhpb(k)=jhpb_all(k,jconmin)
+      enddo
       return
       end
 c------------------------------------------------------------------------------
@@ -582,6 +597,7 @@ c------------------------------------------------------------------------------
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
       include 'COMMON.VAR'
+      include 'COMMON.SBRIDGE'
       logical non_conv
       double precision przes(3),obrot(3,3)
       integer i,ii,j,k,icon,jcon,jconmin,igr,ipermmin
@@ -590,6 +606,8 @@ c------------------------------------------------------------------------------
       double precision rmscalc
       rmsmin=1.0d10
       jconmin=nconf(igr,1)
+c      write (iout,*) "CLOSEST_COORD: Average coords"
+c      call cartprint
       DO K=1,LICZ(IGR)
         jcon=nconf(igr,k)
         do i=1,2*nres
@@ -607,12 +625,21 @@ c        write (iout,*) "jcon",jcon," rms",rms," rmsmin",rmsmin
         endif
       ENDDO ! K
 c      write (iout,*) "rmsmin",rmsmin," rms",rms
-c      call flush(iout)
+      call flush(iout)
       do i=1,2*nres
         do j=1,3
           c(j,i)=allcart(j,i,jconmin)
         enddo
       enddo
+      nss=nss_all(jconmin)
+c      write (iout,*) "jconmin",jconmin," nss",nss
+      call flush(iout)
+      do k=1,nss
+        ihpb(k)=ihpb_all(k,jconmin)
+        jhpb(k)=jhpb_all(k,jconmin)
+c        write (iout,*) "k",k," ihpb",ihpb(k)," jhpb",jhpb(k)
+      enddo
+      call flush(iout)
       return
       end
 c------------------------------------------------------------------------------