Lorentzian restraints on distances in wham

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

diff --git a/source/unres/src_MD/gradient_p.F b/source/unres/src_MD/gradient_p.F
index dd59b31..5a47462 100644 (file)
--- a/source/unres/src_MD/gradient_p.F
+++ b/source/unres/src_MD/gradient_p.F
@@ -288,9 +288,9 @@ c     write (iout,*) "in cartgrad before sum_: duscdiff and duscdiffx"
       do i=1,nres
          write (iout,*) i,(duscdiff(j,i),j=1,3)
          write (iout,*) i,(duscdiffx(j,i),j=1,3)
-c        write (iout,*) "nphi+i",nphi+i," gloc",gloc(nphi+i,icg)
-c        write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
-c        write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
+         write (iout,*) "nphi+i",nphi+i," gloc",gloc(nphi+i,icg)
+         write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
+         write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
       enddo
 #endif
       call sum_gradient
@@ -369,11 +369,13 @@ cd     &    (gxcart(j,i),j=1,3),gloc(i,icg)
 #ifdef TIMING
       time_inttocart=time_inttocart+MPI_Wtime()-time01
 #endif
-cd      write (iout,*) "gcart and gxcart after int_to_cart"
-cd      do i=0,nres-1
-cd        write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
-cd     &      (gxcart(j,i),j=1,3)
-cd      enddo
+#ifdef DEBUG
+      write (iout,*) "gcart and gxcart after int_to_cart"
+      do i=0,nres-1
+        write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+     &      (gxcart(j,i),j=1,3)
+      enddo
+#endif
 #ifdef TIMING
       time_cartgrad=time_cartgrad+MPI_Wtime()-time00
 #endif
@@ -428,6 +430,12 @@ C
           do intertyp=1,3
            gloc_sc(intertyp,i,icg)=0.0d0
           enddo
+#ifndef DFA
+          gdfad(j,i)=0.0d0
+          gdfat(j,i)=0.0d0
+          gdfan(j,i)=0.0d0
+          gdfab(j,i)=0.0d0
+#endif
         enddo
       enddo
 c