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SAXS cutoff correction
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
ff2d579
..
1517e8f
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-11285,7
+11285,8
@@
c CA CA
enddo
Esaxs_constr = dlog(Cnorm)
do k=1,nsaxs
enddo
Esaxs_constr = dlog(Cnorm)
do k=1,nsaxs
- Esaxs_constr = Esaxs_constr - Psaxs(k)*dlog(Pcalc(k))
+ if (Pcalc(k).gt.0.0d0)
+ & Esaxs_constr = Esaxs_constr - Psaxs(k)*dlog(Pcalc(k))
#ifdef DEBUG
write (iout,*) "k",k," Esaxs_constr",Esaxs_constr
#endif
#ifdef DEBUG
write (iout,*) "k",k," Esaxs_constr",Esaxs_constr
#endif
@@
-11300,7
+11301,8
@@
c CA CA
auxX=0.0d0
auxX1=0.d0
do k=1,nsaxs
auxX=0.0d0
auxX1=0.d0
do k=1,nsaxs
- auxC = auxC +Psaxs(k)*PgradC(k,l,i)/Pcalc(k)
+ if (Pcalc(k).gt.0)
+ & auxC = auxC +Psaxs(k)*PgradC(k,l,i)/Pcalc(k)
auxC1 = auxC1+PgradC(k,l,i)
#ifdef ALLSAXS
auxX = auxX +Psaxs(k)*PgradX(k,l,i)/Pcalc(k)
auxC1 = auxC1+PgradC(k,l,i)
#ifdef ALLSAXS
auxX = auxX +Psaxs(k)*PgradX(k,l,i)/Pcalc(k)