By Adam

[unres.git] / source / unres / src_MD / int_to_cart.f

diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f
index b2d378e..6d0fb1b 100644 (file)
--- a/source/unres/src_MD/int_to_cart.f
+++ b/source/unres/src_MD/int_to_cart.f
@@ -129,6 +129,15 @@ c       do i=1,nres
 c       gloc(i,icg)=0.0D0
 c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 c       enddo
+c       write (iout,*) "dtauangle"
+c       do i=1,nres
+c         write (iout,*) i
+c         do j=1,3
+c           do k=1,3
+c             write (iout,*) (dtauangle(l,k,j,i),l=1,3)
+c           enddo
+c         enddo
+c       enddo
        if (nres.lt.2) return
        if ((nres.lt.3).and.(itype(1).eq.10)) return
        if ((itype(1).ne.10).and.(itype(1).ne.21)) then
@@ -181,7 +190,7 @@ c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
          endif
          if ((itype(3).ne.10).and.(nres.ge.3)) then
           gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
-           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
+c           write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
          endif
          if ((itype(4).ne.10).and.(nres.ge.4)) then
           gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
@@ -238,8 +247,8 @@ c  Setting dE/ddnres-1
          if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
      &    *dtauangle(j,2,3,nres)
-          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
-     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
+c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
+c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
          if (itype(nres-2).ne.10) then
         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
      &    *dtauangle(j,3,3,nres)
@@ -258,8 +267,8 @@ c  Setting dE/ddnres-1
           if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
      &     dtauangle(j,2,2,nres+1)
-           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
-     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
+c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
+c     &     dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
            endif
          enddo
       endif