Adam's changes to wham and cluster following previous commit

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

diff --git a/source/cluster/wham/src/main_clust.F b/source/cluster/wham/src/main_clust.F
index 4fe3789..5a61e8d 100644 (file)
--- a/source/cluster/wham/src/main_clust.F
+++ b/source/cluster/wham/src/main_clust.F
@@ -34,7 +34,7 @@ C
       DIMENSION NN(maxconf),DISNN(maxconf)
       LOGICAL FLAG(maxconf)
       integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
-     & it,ncon_work,ind1,ilen
+     & it,ncon_work,ind1,ilen,is,ie
       double precision t1,t2,tcpu,difconf
       real diss_(maxdist)
       
@@ -76,6 +76,12 @@ c      if (refstr) call read_ref_structure(*30)
 
       print *,'MAIN: nnt=',nnt,' nct=',nct
 
+      if (nclust.gt.0) then
+        PRINTANG(1)=.TRUE.
+        PRINTPDB(1)=outpdb
+        printmol2(1)=outmol2
+        ncut=0
+      else
       DO I=1,NCUT
         PRINTANG(I)=.FALSE.
         PRINTPDB(I)=0
@@ -87,12 +93,21 @@ c      if (refstr) call read_ref_structure(*30)
           printmol2(i)=outmol2
         ENDIF
       ENDDO
+      endif
+      if (ncut.gt.0) then
       write (iout,*) 'Number of cutoffs:',NCUT
       write (iout,*) 'Cutoff values:'
       DO ICUT=1,NCUT
         WRITE(IOUT,'(8HRCUTOFF(,I2,2H)=,F8.1,2i2)')ICUT,RCUTOFF(ICUT),
      &    printpdb(icut),printmol2(icut)
       ENDDO
+      else if (nclust.gt.0) then
+      write (iout,'("Number of clusters requested",i5)') nclust
+      else
+      if (me.eq.Master)
+     & write (iout,*) "ERROR: Either nclust or ncut must be >0"
+      stop
+      endif
       DO I=1,NRES-3  
         MULT(I)=1
       ENDDO
@@ -243,29 +258,39 @@ C
       CALL HCASS(N,IA,IB,CRIT,LEV,ICLASS,HVALS,IORDER,CRITVAL,HEIGHT)
 c      CALL HCDEN(LEV,IORDER,HEIGHT,CRITVAL)
 
+c 3/3/16 AL: added explicit number of cluters
+      if (nclust.gt.0) then
+        is=nclust-1
+        ie=nclust-1
+        icut=1
+      else
+        is=1
+        ie=lev-1
+      endif
       do i=1,maxgr
         licz(i)=0
       enddo
       icut=1
-      i=1
-      NGR=i+1
+      i=is
+      NGR=is+1
       do j=1,n
         licz(iclass(j,i))=licz(iclass(j,i))+1
         nconf(iclass(j,i),licz(iclass(j,i)))=j
 c        write (iout,*) i,j,iclass(j,i),licz(iclass(j,i)),
 c     &    nconf(iclass(j,i),licz(iclass(j,i)))
       enddo        
-      do i=1,lev-1
-
+c      do i=1,lev-1
+      do i=is,ie
          idum=lev-i
          DO L=1,LEV
             IF (HEIGHT(L).EQ.IDUM) GOTO 190
          ENDDO
  190     IDUM=L
-         write(IOUT,*) "i+1",i+1," idum",idum," critval",CRITVAL(IDUM),
-     &    " icut",icut," cutoff",rcutoff(icut)
-         IF (CRITVAL(IDUM).LT. RCUTOFF(ICUT)) THEN
-          WRITE (iout,'(/a,f10.5)') 'AT CUTOFF:',rcutoff(icut)
+c         write(IOUT,*) "i+1",i+1," idum",idum," critval",CRITVAL(IDUM),
+c     &    " icut",icut," cutoff",rcutoff(icut)
+         IF (nclust.gt.0.or.CRITVAL(IDUM).LT. RCUTOFF(ICUT)) THEN
+         if (nclust.le.0) 
+     &    WRITE (iout,'(/a,f10.5)') 'AT CUTOFF:',rcutoff(icut)
           write (iout,'(a,f8.2)') 'Maximum distance found:',
      &              CRITVAL(IDUM)
           CALL SRTCLUST(ICUT,ncon_work,iT)
@@ -278,9 +303,10 @@ c     &    nconf(iclass(j,i),licz(iclass(j,i)))
          do l=1,maxgr
           licz(l)=0
          enddo
+         ii=i-is+1
          do j=1,n
-          licz(iclass(j,i))=licz(iclass(j,i))+1
-          nconf(iclass(j,i),licz(iclass(j,i)))=j
+          licz(iclass(j,ii))=licz(iclass(j,ii))+1
+          nconf(iclass(j,ii),licz(iclass(j,ii)))=j
 c        write (iout,*) i,j,iclass(j,i),licz(iclass(j,i)),
 c     &    nconf(iclass(j,i),licz(iclass(j,i)))
 cd          print *,j,iclass(j,i),