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Adam 7/30/2014
[unres.git]
/
source
/
wham
/
src
/
enecalc1.F
diff --git
a/source/wham/src/enecalc1.F
b/source/wham/src/enecalc1.F
index
459f395
..
4b9414d
100644
(file)
--- a/
source/wham/src/enecalc1.F
+++ b/
source/wham/src/enecalc1.F
@@
-153,6
+153,7
@@
c & " kfac",kfac,"quot",quot," fT",fT
& wtor_d,wsccor,wbond
#endif
call etotal(energia(0),fT)
& wtor_d,wsccor,wbond
#endif
call etotal(energia(0),fT)
+#define DEBUG
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
@@
-160,6
+161,7
@@
c write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
c write (iout,*) "ftors",ftors
c call intout
#endif
c write (iout,*) "ftors",ftors
c call intout
#endif
+#undef DEBUG
if (energia(0).ge.1.0d20) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
if (energia(0).ge.1.0d20) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
@@
-212,7
+214,6
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
do k=1,21
enetb(k,iii+1,iparm)=energia(k)
enddo
do k=1,21
enetb(k,iii+1,iparm)=energia(k)
enddo
-#define DEBUG
#ifdef DEBUG
write (iout,'(2i5,f10.1,3e15.5)') i,iii,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
#ifdef DEBUG
write (iout,'(2i5,f10.1,3e15.5)') i,iii,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
@@
-236,7
+237,6
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
close(ipdb)
#endif
call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
close(ipdb)
#endif
-#undef DEBUG
endif
enddo ! iparm
endif
enddo ! iparm