SAXS cutoff correct gradiend and cutoff scaling

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index dbfc35e..2f41df9 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -3895,6 +3895,7 @@ C Derivatives in gamma(i+1)
         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
      &    +0.5d0*(pizda(1,1)+pizda(2,2))
 C Cartesian derivatives
+!DIR$ UNROLL(0)
         do l=1,3
 c            ghalf1=0.5d0*agg(l,1)
 c            ghalf2=0.5d0*agg(l,2)
@@ -4931,7 +4932,7 @@ c     &     " ithet_end",ithet_end
           sinkt(k)=dsin(k*theti2)
         enddo
 C        if (i.gt.3) then
-        if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) then
+        if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -6309,7 +6310,7 @@ c       grad_dih3=sum_sgdih/sum_gdih
 c      write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
 ccc      write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
 ccc     & gloc(nphi+i-3,icg)
-        gloc(i,icg)=gloc(i,icg)+grad_dih3
+        gloc(i-3,icg)=gloc(i-3,icg)+grad_dih3
 c        if (i.eq.25) then
 c        write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
 c        endif