From ba6113f26a6539a0488181b36866c5f3b1d497dd Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Thu, 5 Jun 2014 22:20:59 +0200
Subject: [PATCH] CS2Backbone: small optimisations
---
src/colvar/CS2Backbone.cpp | 11 +++++------
1 file changed, 5 insertions(+), 6 deletions(-)
diff --git a/src/colvar/CS2Backbone.cpp b/src/colvar/CS2Backbone.cpp
index 93acd2357..09fb41452 100644
--- a/src/colvar/CS2Backbone.cpp
+++ b/src/colvar/CS2Backbone.cpp
@@ -338,13 +338,10 @@ CS2Backbone::~CS2Backbone()
void CS2Backbone::calculate()
{
- double energy=0.;
- Tensor virial;
- unsigned N = getNumberOfAtoms();
-
for(unsigned i=0;i<numResidues;i++) for(unsigned j=0;j<6;j++) sh[i][j]=0.;
if(getExchangeStep()) cam_list[0].set_box_count(0);
+ unsigned N = getNumberOfAtoms();
for (unsigned i=0;i<N;i++) {
unsigned ipos = 4*i;
Vector Pos = getPosition(i);
@@ -383,15 +380,17 @@ void CS2Backbone::calculate()
}
csforces.clear();
+ double energy;
energy = cam_list[0].ens_energy_force(coor, csforces, sh);
if(!serial) comm.Sum(&csforces[0][0], N*4);
+ Tensor virial;
virial.zero();
+ double ff=fact*for_pl2alm;
+ Vector For;
for(unsigned i=0;i<N;i++)
{
unsigned ipos=4*i;
- double ff=fact*for_pl2alm;
- Vector For;
For[0] = ff*csforces.coor[ipos];
For[1] = ff*csforces.coor[ipos+1];
For[2] = ff*csforces.coor[ipos+2];
--
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