From ddc14d8de0110f639c5e2fda7fac391b9d97d7ca Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 21 Apr 2015 18:11:43 +0200
Subject: [PATCH] Removed double loop on atoms in PCA
---
src/colvar/PCARMSD.cpp | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/src/colvar/PCARMSD.cpp b/src/colvar/PCARMSD.cpp
index 7cae2f76d..63d4036f8 100644
--- a/src/colvar/PCARMSD.cpp
+++ b/src/colvar/PCARMSD.cpp
@@ -197,11 +197,11 @@ void PCARMSD::calculate(){
double tmp1;
for(unsigned a=0;a<3;a++){
for(unsigned b=0;b<3;b++){
+ tmp1=0.;
+ for(unsigned n=0;n<getNumberOfAtoms();n++){
+ tmp1+=centeredpos[n][b]*eigenvectors[i][n][a];
+ }
for(unsigned iat=0;iat<getNumberOfAtoms();iat++){
- tmp1=0.;
- for(unsigned n=0;n<getNumberOfAtoms();n++){
- tmp1+=centeredpos[n][b]*eigenvectors[i][n][a];
- }
der[iat]+=drotdpos[a][b][iat]*tmp1;
}
}
--
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