By AL: fixed FGPROCS>1 problem in HMREMD; iset passed to slaves now.

[unres.git] / source / unres / src_MD / readrtns.F

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index b731cf2..474adee 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -1087,6 +1087,7 @@ C     Juyong:READ read_info
 C     READ fragment information!!
 C     both routines should be in dfa.F file!!
 
+#ifdef DFA
       if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
      &            wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
        call init_dfa_vars
@@ -1094,6 +1095,7 @@ C     both routines should be in dfa.F file!!
        call read_dfa_info
        print*, 'read_dfa_info finished!'
       endif
+#endif
 C
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
@@ -2508,33 +2510,36 @@ c-------------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.MD'
       include 'COMMON.CONTROL'
+      integer iset1
       read(inp,*) nset,nfrag,npair,nfrag_back
       if(me.eq.king.or..not.out1file)
      & write(iout,*) "nset",nset," nfrag",nfrag," npair",npair,
      &  " nfrag_back",nfrag_back
-      do iset=1,nset
-         read(inp,*) mset(iset)
+      do iset1=1,nset
+         read(inp,*) mset(iset1)
        do i=1,nfrag
-         read(inp,*) wfrag(i,iset),ifrag(1,i,iset),ifrag(2,i,iset), 
-     &     qinfrag(i,iset)
+         read(inp,*) wfrag(i,iset1),ifrag(1,i,iset1),ifrag(2,i,iset1), 
+     &     qinfrag(i,iset1)
          if(me.eq.king.or..not.out1file)
-     &    write(iout,*) "R ",i,wfrag(i,iset),ifrag(1,i,iset),
-     &     ifrag(2,i,iset), qinfrag(i,iset)
+     &    write(iout,*) "R ",i,wfrag(i,iset1),ifrag(1,i,iset1),
+     &     ifrag(2,i,iset1), qinfrag(i,iset1)
        enddo
        do i=1,npair
-        read(inp,*) wpair(i,iset),ipair(1,i,iset),ipair(2,i,iset), 
-     &    qinpair(i,iset)
+        read(inp,*) wpair(i,iset1),ipair(1,i,iset1),ipair(2,i,iset1), 
+     &    qinpair(i,iset1)
         if(me.eq.king.or..not.out1file)
-     &   write(iout,*) "R ",i,wpair(i,iset),ipair(1,i,iset),
-     &    ipair(2,i,iset), qinpair(i,iset)
+     &   write(iout,*) "R ",i,wpair(i,iset1),ipair(1,i,iset1),
+     &    ipair(2,i,iset1), qinpair(i,iset1)
        enddo 
        do i=1,nfrag_back
-        read(inp,*) wfrag_back(1,i,iset),wfrag_back(2,i,iset),
-     &     wfrag_back(3,i,iset),
-     &     ifrag_back(1,i,iset),ifrag_back(2,i,iset)
+        read(inp,*) wfrag_back(1,i,iset1),wfrag_back(2,i,iset1),
+     &     wfrag_back(3,i,iset1),
+     &     ifrag_back(1,i,iset1),ifrag_back(2,i,iset1)
         if(me.eq.king.or..not.out1file)
-     &   write(iout,*) "A",i,wfrag_back(1,i,iset),wfrag_back(2,i,iset),
-     &   wfrag_back(3,i,iset),ifrag_back(1,i,iset),ifrag_back(2,i,iset)
+     &   write(iout,*) "A",i,wfrag_back(1,i,iset1),
+     &   wfrag_back(2,i,iset1),
+     &   wfrag_back(3,i,iset1),ifrag_back(1,i,iset1),
+     &   ifrag_back(2,i,iset1)
        enddo 
       enddo
       return
@@ -2716,6 +2721,8 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
       character*500 controlcard
       integer ki, i, j, k, l
       logical lprn /.true./
+      integer ilen
+      external ilen
 c
 c     FP - Nov. 2014 Temporary specifications for new vars
 c
@@ -2783,9 +2790,12 @@ c  Next stament causes error upon compilation (?)
 c       if(me.eq.king.or. .not. out1file)
 c         write (iout,'(2a)') 'PDB data will be read from file ',
 c    &   pdbfile(:ilen(pdbfile))
+         write (iout,'(a,5x,a)') 'HOMOL: Opening PDB file.',
+     &  pdbfile(:ilen(pdbfile))
         open(ipdbin,file=pdbfile,status='old',err=33)
         goto 34
-  33    write (iout,'(a)') 'Error opening PDB file.'
+  33    write (iout,'(a,5x,a)') 'Error opening PDB file.',
+     &  pdbfile(:ilen(pdbfile))
         stop
   34    continue
 c        print *,'Begin reading pdb data'
@@ -2881,8 +2891,13 @@ c
               sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible
 c             sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)
             else
+#ifdef OLDSIGMA
               sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
+#else
+              sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
+     &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
+#endif
 
 c   Following expr replaced by a positive exp argument
 c             sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*