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Zabijanie robakow znalezionych przez Pawla w WHAMie
[unres.git]
/
source
/
wham
/
src
/
int_from_cart.f
diff --git
a/source/wham/src/int_from_cart.f
b/source/wham/src/int_from_cart.f
index
12d0c9c
..
c0cd6e7
100644
(file)
--- a/
source/wham/src/int_from_cart.f
+++ b/
source/wham/src/int_from_cart.f
@@
-26,6
+26,10
@@
enddo
be=0.0D0
if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
enddo
be=0.0D0
if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+ if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+ if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+ if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+
omeg(i)=beta(nres+i,i,maxres2,i+1)
theta(i+1)=alpha(i-1,i,i+1)
alph(i)=alpha(nres+i,i,maxres2)
omeg(i)=beta(nres+i,i,maxres2,i+1)
theta(i+1)=alpha(i-1,i,i+1)
alph(i)=alpha(nres+i,i,maxres2)