From 502630862fbfb18ba994c72b6291f66b3ca06b03 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 16 Feb 2015 13:36:45 +0100 Subject: [PATCH] poprawka w src_MD --- source/unres/src_MD/intcartderiv.F | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F index c220540..889bedd 100644 --- a/source/unres/src_MD/intcartderiv.F +++ b/source/unres/src_MD/intcartderiv.F @@ -149,6 +149,11 @@ c Obtaining the gamma derivatives from cosine derivative endif enddo + do i=1,nres-1 + do j=1,3 + dc_norm2(j,i+nres)=-dc_norm(j,i+nres) + enddo + enddo Calculate derivative of Tauangle #ifdef PARINTDER do i=itau_start,itau_end @@ -165,10 +170,10 @@ c the conventional case cost=dcos(theta(i)) cost1=dcos(omicron(2,i-1)) cosg=dcos(tauangle(1,i)) - do j=1,3 - dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres) +C do j=1,3 +C dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres) cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm" - enddo +C enddo scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1)) fac0=1.0d0/(sint1*sint) fac1=cost*fac0 @@ -313,10 +318,10 @@ c the conventional case cost=dcos(omicron(1,i)) cost1=dcos(omicron(2,i-1)) cosg=dcos(tauangle(3,i)) - do j=1,3 - dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres) +C do j=1,3 +C dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres) c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres) - enddo +C enddo scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres)) fac0=1.0d0/(sint1*sint) fac1=cost*fac0 -- 1.7.9.5