From 7d5137f434825caeffdddd02f0501b5265b12f2d Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Tue, 2 Jan 2018 20:18:56 +0100 Subject: [PATCH] SAXS cutoff correction --- source/unres/src_MD-M/energy_p_new_barrier.F | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) 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 --- 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 - 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 @@ -11300,7 +11301,8 @@ c CA CA 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) -- 1.7.9.5