From 0299ecf44a4803f005059d7d9d97407aa0c5df91 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 29 Aug 2013 07:32:07 +0200
Subject: [PATCH] Small optimizations
Relevant when using a huge number of restraints
---
src/bias/Restraint.cpp | 8 ++++++--
src/core/ActionWithValue.h | 6 ++----
2 files changed, 8 insertions(+), 6 deletions(-)
diff --git a/src/bias/Restraint.cpp b/src/bias/Restraint.cpp
index fd876f111..3abe6bf43 100644
--- a/src/bias/Restraint.cpp
+++ b/src/bias/Restraint.cpp
@@ -62,6 +62,8 @@ class Restraint : public Bias{
std::vector<double> at;
std::vector<double> kappa;
std::vector<double> slope;
+ Value* valueBias;
+ Value* valueForce2;
public:
Restraint(const ActionOptions&);
void calculate();
@@ -101,6 +103,8 @@ slope(getNumberOfArguments(),0.0)
addComponent("bias"); componentIsNotPeriodic("bias");
addComponent("force2"); componentIsNotPeriodic("force2");
+ valueBias=getPntrToComponent("bias");
+ valueForce2=getPntrToComponent("force2");
}
@@ -116,8 +120,8 @@ void Restraint::calculate(){
setOutputForce(i,f);
totf2+=f*f;
};
- getPntrToComponent("bias")->set(ene);
- getPntrToComponent("force2")->set(totf2);
+ valueBias->set(ene);
+ valueForce2->set(totf2);
}
}
diff --git a/src/core/ActionWithValue.h b/src/core/ActionWithValue.h
index ddaaf33b2..707a5ab58 100644
--- a/src/core/ActionWithValue.h
+++ b/src/core/ActionWithValue.h
@@ -169,10 +169,8 @@ double ActionWithValue::getOutputQuantity(const unsigned j) const {
inline
double ActionWithValue::getOutputQuantity( const std::string& name ) const {
std::string thename; thename=getLabel() + "." + name;
- if( exists(thename) ){
- for(unsigned i=0;i<values.size();++i){
- if( values[i]->name==thename ) return values[i]->value;
- }
+ for(unsigned i=0;i<values.size();++i){
+ if( values[i]->name==thename ) return values[i]->value;
}
return 0.0;
}
--
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