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wham SAXS cutoff
[unres.git]
/
source
/
wham
/
src
/
enecalc1.F
diff --git
a/source/wham/src/enecalc1.F
b/source/wham/src/enecalc1.F
index
3d878ad
..
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
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
integer scount_t(0:maxprocs-1)
call opentmp(islice,ientout,bprotfile_temp)
iii=0
@@
-165,10
+165,10
@@
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)
- if (constr_homology) energia(0)=energia(0)+
+ if (constr_homology.gt.0) energia(0)=energia(0)+
& waga_homology(iset)*energia(22)
& waga_homology(iset)*energia(22)
- write (iout,*) "constr_homology",constr_homology," iset",iset,
- & " waga_homology",waga_homology(iset)
+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)
#ifdef DEBUG
write (iout,*) "Conformation",i
call enerprint(energia(0),fT)
@@
-183,7
+183,7
@@
c & (c(j,ires+nres),j=1,3)
c enddo
call intout
#endif
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:"
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
write (iout,*) "The Cartesian geometry is:"
@@
-217,8
+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))
& " 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)
#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
write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),
& 0,0
@@
-384,7
+388,7
@@
c------------------------------------------------------------------------------
include "COMMON.PROT"
character*64 nazwa
character*80 bxname,cxname
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
character*3 liczba,licz
character*2 licz2
integer i,itj,ii,iii,j,k,l