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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 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
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)
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)
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)
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)
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)
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
endif
enddo
endif