cmake pgf90

[unres.git] / source / wham / src / enecalc1.F

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index bdda141..397e0f3 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -46,7 +46,7 @@
       double precision tt
       integer snk_p(MaxR,MaxT_h,Max_parm)
       logical lerr
-      character*64 bprotfile_temp
+      character*128 bprotfile_temp
       integer scount_t(0:maxprocs-1)
       call opentmp(islice,ientout,bprotfile_temp)
       iii=0
@@ -165,23 +165,25 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
      &      wtor_d,wsccor,wbond
 #endif
         call etotal(energia(0),fT)
-        if (constr_homology) energia(0)=energia(0)+
+        if (constr_homology.gt.0) energia(0)=energia(0)+
      &   waga_homology(iset)*energia(22)
+c        write (iout,*) "constr_homology",constr_homology," iset",iset,
+c     &   " waga_homology",waga_homology(iset)
 #ifdef DEBUG
         write (iout,*) "Conformation",i
         call enerprint(energia(0),fT)
 c        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
 c        write (iout,*) "ftors",ftors
-      write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
-     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
-      do ires=1,nres
-        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
-     &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
-     &    (c(j,ires+nres),j=1,3)
-      enddo
+c      write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
+c     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+c      do ires=1,nres
+c        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
+c     &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
+c     &    (c(j,ires+nres),j=1,3)
+c      enddo
         call intout
 #endif
-        if (energia(0).ge.1.0d20) then
+        if (energia(0).ge.1.0d6) then
           write (iout,*) "NaNs detected in some of the energy",
      &     " components for conformation",ii+1
           write (iout,*) "The Cartesian geometry is:"
@@ -215,8 +217,12 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         " the value read in: ",energia(0),eini," point",
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
+#define DEBUG
 #ifdef DEBUG
              call enerprint(energia(0),fT)
+#endif
+#undef DEBUG
+#ifdef DEBUG
              write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
      &       1.0d0/(beta_h(ib,ipar)*1.987D-3),
      &       0,0
@@ -382,7 +388,7 @@ c------------------------------------------------------------------------------
       include "COMMON.PROT"
       character*64 nazwa
       character*80 bxname,cxname
-      character*64 bprotfile_temp
+      character*128 bprotfile_temp
       character*3 liczba,licz
       character*2 licz2
       integer i,itj,ii,iii,j,k,l
@@ -519,7 +525,7 @@ c        else
 c     &    potE(i,iparm),-entfac(i),rms_nat,iscore
      &    potE(i,nparmset),-entfac(i),rms_nat,iscore
 c        endif
-        write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
+c        write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
 #ifndef MPI
         if (cxfile) call cxwrite(ixdrf,csingle,potE(i,nparmset),
      &    -entfac(i),rms_nat,iscore)