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
-        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)