projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Adam's changes from nostromo to wham with homology
[unres.git]
/
source
/
wham
/
src
/
wham_calc1.F
diff --git
a/source/wham/src/wham_calc1.F
b/source/wham/src/wham_calc1.F
index
986f6a3
..
ce5de23
100644
(file)
--- a/
source/wham/src/wham_calc1.F
+++ b/
source/wham/src/wham_calc1.F
@@
-356,7
+356,10
@@
c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
call enerprint(energia(0),fT)
endif
#endif
call enerprint(energia(0),fT)
endif
#endif
- if (homol_nset.le.1) then
+#ifdef DEBUG
+ write (iout,*) "homol_nset",homol_nset,nR(ib,iparm)
+#endif
+ if (homol_nset.gt.1) then
do kk=1,nR(ib,iparm)
Econstr=waga_homology(kk)*ehomology_constr
do kk=1,nR(ib,iparm)
Econstr=waga_homology(kk)*ehomology_constr
@@
-364,7
+367,7
@@
c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
& -beta_h(ib,iparm)*(etot+Econstr)
#ifdef DEBUG
write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
& -beta_h(ib,iparm)*(etot+Econstr)
#ifdef DEBUG
write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
- & etot,v(i,kk,ib,iparm)
+ & etot,Econstr,v(i,kk,ib,iparm)
#endif
enddo ! kk
#endif
enddo ! kk
@@
-692,6
+695,8
@@
c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
esccor=enetb(19,i,iparm)
edihcnstr=enetb(20,i,iparm)
ehomology_constr=enetb(22,i,iparm)
esccor=enetb(19,i,iparm)
edihcnstr=enetb(20,i,iparm)
ehomology_constr=enetb(22,i,iparm)
+ if (homol_nset.gt.1)
+ & ehomology_constr=waga_homology(ihset)*ehomology_constr
edfadis=enetb(23,i,iparm)
edfator=enetb(24,i,iparm)
edfanei=enetb(25,i,iparm)
edfadis=enetb(23,i,iparm)
edfator=enetb(24,i,iparm)
edfanei=enetb(25,i,iparm)
@@
-950,6
+955,8
@@
c write (iout,*) "me1",me1," scount",scount(me1)
esccor=enetb(19,t,iparm)
edihcnstr=enetb(20,t,iparm)
ehomology_constr=enetb(22,t,iparm)
esccor=enetb(19,t,iparm)
edihcnstr=enetb(20,t,iparm)
ehomology_constr=enetb(22,t,iparm)
+ if (homol_nset.gt.1)
+ & ehomology_constr=waga_homology(ihset)*ehomology_constr
edfadis=enetb(23,t,iparm)
edfator=enetb(24,t,iparm)
edfanei=enetb(25,t,iparm)
edfadis=enetb(23,t,iparm)
edfator=enetb(24,t,iparm)
edfanei=enetb(25,t,iparm)