Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 05f78fe..642cd29 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -769,6 +769,7 @@ C
       common /srutu/icall
       integer icant
       external icant
+      logical energy_dec /.true./
 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0

diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F
index 543422a..0c45402 100644 (file)
--- a/source/cluster/wham/src-M/probabl.F
+++ b/source/cluster/wham/src-M/probabl.F
@@ -263,12 +263,12 @@ c          write (iout,*) i,fdimless(i)
       WRITE (iout,*) "Wchodze do call mysort1"
         call mysort1(ncon,Fdimless,list_conf)
       WRITE (iout,*) "Wychodze z call mysort1"
-#ifdef DEBUG
+C#ifdef DEBUG
         write (iout,*) "The FDIMLESS array after sorting"
         do i=1,ncon
           write (iout,*) i,list_conf(i),fdimless(i)
         enddo
-#endif
+c#endif
       WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
         do i=1,ncon
           totfree(i)=fdimless(i)

diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F
index 5c6ca65..17f39a3 100644 (file)
--- a/source/cluster/wham/src-M/read_coords.F
+++ b/source/cluster/wham/src-M/read_coords.F
@@ -659,10 +659,17 @@ c
         write (iout,*) "Reading binary file, record",iii," ii",ii
         call flush(iout)
 #endif
+        if (dyn_ss) then
+        read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+     &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c     &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
+     &    entfac(ii),rmstb(ii)
+        else
         read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
      &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
      &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
      &    entfac(ii),rmstb(ii)
+         endif
 #ifdef DEBUG
         write (iout,*) ii,iii,ij,entfac(ii)
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
@@ -716,10 +723,17 @@ c
         write (iout,*) "Writing binary file, record",iii," ii",ii
         call flush(iout)
 #endif
+       if (dyn_ss) then
+        write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
+     &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
+c     &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij))
+     &    entfac(ii),rmstb(ii)
+        else
         write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres),
      &    ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres),
      &    nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)),
      &    entfac(ii),rmstb(ii)
+       endif
 #ifdef DEBUG
         write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres)
         write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres,

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index bb1e950..6e88ef3 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -19,7 +19,7 @@ C
 #ifdef MPL
       include 'COMMON.INFO'
 #endif
-      integer i
+      integer i,i1,i2,it1,it2
 
       read (INP,'(a80)') titel
       call card_concat(controlcard)
@@ -96,7 +96,7 @@ C
       double precision x(maxvar)
       integer itype_pdb(maxres)
       logical seq_comp
-      integer i,j,kkk
+      integer i,j,kkk,i1,i2,it1,it2
 C
 C Body
 C
@@ -357,9 +357,9 @@ c      endif
         endif
         call contact(.true.,ncont_ref,icont_ref)
       endif
-      if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
-        write (iout,'(/a,i3,a)')
-     &  'The chain contains',ns,' disulfide-bridging cysteines.'
+       if (ns.gt.0) then
+C        write (iout,'(/a,i3,a)')
+C     &  'The chain contains',ns,' disulfide-bridging cysteines.'
         write (iout,'(20i4)') (iss(i),i=1,ns)
        if (dyn_ss) then
           write(iout,*)"Running with dynamic disulfide-bond formation"
@@ -481,8 +481,8 @@ C bridging residues.
           enddo
           write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
    20     continue
-          dhpb(i)=dbr
-          forcon(i)=fbr
+C          dhpb(i)=dbr
+C          forcon(i)=fbr
         enddo
         do i=1,nss
           ihpb(i)=ihpb(i)+nres

diff --git a/source/cluster/wham/src-M/ssMD.F b/source/cluster/wham/src-M/ssMD.F
index bb95eef..9fe7d17 100644 (file)
--- a/source/cluster/wham/src-M/ssMD.F
+++ b/source/cluster/wham/src-M/ssMD.F
@@ -399,7 +399,7 @@ c$$$        if (ed.gt.0.0d0) havebond=.true.
 c-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE
 
       endif
-      write(iout,*) 'havebond',havebond
+C      write(iout,*) 'havebond',havebond
       if (havebond) then
 #ifndef CLUST
 #ifndef WHAM