From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Tue, 29 May 2018 17:22:32 +0000 (+0200)
Subject: klapaucjusz update
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=b53833b8c1e2f00de0d8ede0008b67cbe0b4d776

klapaucjusz update
---

diff --git a/source/fragments/klapaucjusz-longest.f b/source/fragments/klapaucjusz-longest.f
index 8aa3f81..27fe808 100644
--- a/source/fragments/klapaucjusz-longest.f
+++ b/source/fragments/klapaucjusz-longest.f
@@ -1,8 +1,8 @@
-      parameter (maxmodel=20) 
+      parameter (maxmodel=50) 
       parameter (maxres=1000)
       parameter (maxclust=1000)
       character*32 model(maxmodel)
-      integer imodel(maxmodel)
+      integer imodel(maxmodel),iindex(maxmodel)
       integer ifragpair(maxres,maxmodel,maxmodel),
      &    ifragpair_new(maxres,maxmodel,maxmodel),
      & iflag(maxres),isumfmax(maxmodel),kmax(maxmodel),
@@ -53,12 +53,13 @@
       do i=1,nmodel
         do j=1,nmodel
           if (i.eq.j) cycle
-          read(*,'(a32,33x,1000i1)')model(i),(ifragpair(k,i,j),k=1,nres)
+          print *,"i",i," j",j
+          read(*,'(a32,32x,1000i2)')model(i),(ifragpair(k,i,j),k=1,nres)
         enddo
       enddo
       do i=1,nmodel
         do j=i+1,nmodel
-          write(*,'(2a32,1000i1)')model(i),model(j),
+          write(*,'(2a32,1000i2)')model(i),model(j),
      &    (ifragpair(k,i,j),k=1,nres)
         enddo
       enddo
@@ -299,13 +300,19 @@ c            print *,k
       enddo
 c Write model information
       write(2,'(i5)') nmodel_out,nclust
+      ii=0
+      iindex=0
       do i=1,nmodel
-        if (imodelclust(i).eq.1) write(2,'(a32)') model(i)
+        if (imodelclust(i).eq.1) then
+          ii=ii+1
+          write(2,'(a32)') model(i)
+          iindex(i)=ii 
+        endif
       enddo
 c Write cluster information
       do i=1,nclust
         write(2,'(2i5)') ninclust(i),nlenclust(i)
-        write(2,'(16i5)') (icluster(k,i),k=1,ninclust(i))
+        write(2,'(16i5)') (iindex(icluster(k,i)),k=1,ninclust(i))
         write(2,'(16i5)') (ifrag(k,i),k=1,nlenclust(i))
       enddo
       end
diff --git a/source/fragments/suppdb_ca_dis.f b/source/fragments/suppdb_ca_dis.f
index 50b09ce..3ea7a02 100644
--- a/source/fragments/suppdb_ca_dis.f
+++ b/source/fragments/suppdb_ca_dis.f
@@ -143,7 +143,7 @@
      &   rms(i,imax(i)), ! rms(i,imax(i))/sqrt(float(i)),
      &   rmsave ! ,rmsave/sqrt(float(i))
       enddo
-      rmscut=4.0d0
+      rmscut=7.0d0
       rmscut1=1.0d0*rmscut
       do i4=nsup,4,-1
         if (rms(i4,imin(i4)).le.rmscut) exit
@@ -332,7 +332,7 @@ c          if (dsqrt(sumdiff/dfloat(i)).lt.rmscut1) then
 
       ENDDO 
 
-      write (2,'(5000i1)') (frag(i),i=1,resnum2-resnum1+1)
+      write (2,'(5000i2)') (frag(i),i=1,resnum2-resnum1+1)
       stop 777
   111 print '(2a)','Error opening input file ',fnam1(:len_trim(fnam1))
       stop 111