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zmiany w prereleasie drobne
[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
..
73e8384
100644
(file)
--- a/
source/unres/src_MD/int_to_cart.f
+++ b/
source/unres/src_MD/int_to_cart.f
@@
-181,7
+181,7
@@
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
+238,8
@@
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
+258,8
@@
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