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CONSTR_HOMOL in mutlichain, debug and output cleaning
[unres.git]
/
source
/
wham
/
src
/
enecalc1.F
diff --git
a/source/wham/src/enecalc1.F
b/source/wham/src/enecalc1.F
index
c8901ad
..
3d878ad
100644
(file)
--- a/
source/wham/src/enecalc1.F
+++ b/
source/wham/src/enecalc1.F
@@
-167,6
+167,8
@@
c & " kfac",kfac,"quot",quot," fT",fT
call etotal(energia(0),fT)
if (constr_homology) energia(0)=energia(0)+
& waga_homology(iset)*energia(22)
call etotal(energia(0),fT)
if (constr_homology) energia(0)=energia(0)+
& waga_homology(iset)*energia(22)
+ write (iout,*) "constr_homology",constr_homology," iset",iset,
+ & " waga_homology",waga_homology(iset)
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
@@
-519,7
+521,7
@@
c else
c & potE(i,iparm),-entfac(i),rms_nat,iscore
& potE(i,nparmset),-entfac(i),rms_nat,iscore
c endif
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)
#ifndef MPI
if (cxfile) call cxwrite(ixdrf,csingle,potE(i,nparmset),
& -entfac(i),rms_nat,iscore)