SAXS cutoff correct gradiend and cutoff scaling

[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 1517e8f..f95ca0c 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -11075,8 +11075,11 @@ C-----------------------------------------------------------------------
         sscalgrad2=0.0d0
       else if(rr.le.r_cut.and.rr.ge.r_cut-rlamb) then
         gamm=(rr-(r_cut-rlamb))/rlamb
-        sscalgrad2=gamm*(6*gamm-6.0d0)/rlamb
-        if (r.lt.r0) sscalgrad2=-sscalgrad2
+        if (r.ge.r0) then
+          sscalgrad2=gamm*(6*gamm-6.0d0)/rlamb
+        else
+          sscalgrad2=-gamm*(6*gamm-6.0d0)/rlamb
+        endif
       else
         sscalgrad2=0.0d0
       endif
@@ -11213,27 +11216,27 @@ c SC SC
            dijCACA=dist(i,j)
            sigma2CACA=scal_rad**2*0.25d0/
      &        (restok(itype(j))**2+restok(itype(i))**2)
-           rrr = 2.0d0/dsqrt(sigma2CACA)
+           rrr = saxs_cutoff*2.0d0/dsqrt(sigma2CACA)
            do k=1,nsaxs
              dk = distsaxs(k)
 c             write (2,*) "ijk",i,j,k
              sss2 = sscale2(dijCACA,rrr,dk,0.3d0)
              if (sss2.ne.0.0d0) then
              ssgrad2 = sscalgrad2(dijCACA,rrr,dk,0.3d0)
-             if (energy_dec) write(iout,'(a4,3i5,4f10.4)') 
-     &          'saxs',i,j,k,dijCACA,rrr,dk,sss2
+             if (energy_dec) write(iout,'(a4,3i5,5f10.4)') 
+     &          'saxs',i,j,k,dijCACA,rrr,dk,sss2,ssgrad2
              expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)*sss2
              Pcalc(k) = Pcalc(k)+expCACA
 #ifdef DEBUG
              write(iout,*) "i j k Pcalc",i,j,Pcalc(k)
 #endif
-             CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA+
+             CACAgrad = -sigma2CACA*(dijCACA-dk)*expCACA+
      &             ssgrad2*expCACA/sss2
              do l=1,3
 c CA CA 
                aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
-               PgradC(k,l,i) = PgradC(k,l,i)-aux
-               PgradC(k,l,j) = PgradC(k,l,j)+aux
+               PgradC(k,l,i) = PgradC(k,l,i)+aux
+               PgradC(k,l,j) = PgradC(k,l,j)-aux
              enddo ! l
              endif ! sss
            enddo ! k