projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
corrections
[unres.git]
/
source
/
wham
/
src-HCD
/
enecalc1.F
diff --git
a/source/wham/src-HCD/enecalc1.F
b/source/wham/src-HCD/enecalc1.F
index
0040e37
..
60addc7
100644
(file)
--- a/
source/wham/src-HCD/enecalc1.F
+++ b/
source/wham/src-HCD/enecalc1.F
@@
-163,8
+163,8
@@
C write (iout,*) "tuz przed energia"
C write (iout,*) "tuz za energia"
#ifdef DEBUG
write (iout,*) "Conformation",i
C write (iout,*) "tuz za energia"
#ifdef DEBUG
write (iout,*) "Conformation",i
-c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
-c & ((c(l,k+nres),l=1,3),k=nnt,nct)
+ write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
+ & ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
c write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
c write (iout,*) "ftors(1)",ftors(1)
call enerprint(energia(0),fT)
c write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
c write (iout,*) "ftors(1)",ftors(1)
@@
-200,6
+200,8
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
if (ipar.eq.iparm) write (iout,*) i,iparm,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),eini,energia(0)
#endif
if (ipar.eq.iparm) write (iout,*) i,iparm,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),eini,energia(0)
#endif
+c write (iout,*) "eini",eini,"energia(0)",energia(0)," diff",
+c & eini-energia(0)
if (ipar.eq.iparm .and. einicheck.gt.0 .and.
! & dabs(eini-energia(0)-energia(27)).gt.tole) then
& dabs(eini-energia(0)).gt.tole) then
if (ipar.eq.iparm .and. einicheck.gt.0 .and.
! & dabs(eini-energia(0)-energia(27)).gt.tole) then
& dabs(eini-energia(0)).gt.tole) then
@@
-213,8
+215,8
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
& ((c(l,k+nres),l=1,3),k=nnt,nct)
c call intout
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
& ((c(l,k+nres),l=1,3),k=nnt,nct)
c call intout
-c call pdbout(indstart(me1)+iii,
-c & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
+ call pdbout(indstart(me1)+iii,
+ & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
call enerprint(energia(0),fT)
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
call enerprint(energia(0),fT)
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
@@
-262,6
+264,7
@@
c call enerprint(energia(0),fT)
iii=iii+1
if (q(1,iii).le.0.0d0 .and. indpdb.gt.0)
& q(1,iii)=qwolynes(0,0,ipermin)
iii=iii+1
if (q(1,iii).le.0.0d0 .and. indpdb.gt.0)
& q(1,iii)=qwolynes(0,0,ipermin)
+c write (iout,*) "iii",iii," q",q(1,iii)
write (ientout,rec=iii)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
write (ientout,rec=iii)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),