From 2b52aec2278e30b26ff59da81f53fb2be6813bf0 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 19 Apr 2013 11:19:28 +0200
Subject: [PATCH] Removed COMPONENTS from VOLUME
They were not implemented. A separate colvar (CELL) is coming soon
---
src/colvar/Volume.cpp | 13 +------------
1 file changed, 1 insertion(+), 12 deletions(-)
diff --git a/src/colvar/Volume.cpp b/src/colvar/Volume.cpp
index b022c7556..abfdfe1c7 100644
--- a/src/colvar/Volume.cpp
+++ b/src/colvar/Volume.cpp
@@ -47,7 +47,6 @@ PRINT ARG=vol
class Volume : public Colvar {
- bool components;
public:
Volume(const ActionOptions&);
@@ -60,16 +59,11 @@ public:
PLUMED_REGISTER_ACTION(Volume,"VOLUME")
Volume::Volume(const ActionOptions&ao):
-PLUMED_COLVAR_INIT(ao),
-components(false)
+PLUMED_COLVAR_INIT(ao)
{
std::vector<AtomNumber> atoms;
- parseFlag("COMPONENTS",components);
checkRead();
- if(components){
-// todo
- }
addValueWithDerivatives(); setNotPeriodic();
requestAtoms(atoms);
}
@@ -78,16 +72,11 @@ void Volume::registerKeywords( Keywords& keys ){
Action::registerKeywords( keys );
ActionWithValue::registerKeywords( keys );
ActionAtomistic::registerKeywords( keys );
-// keys.remove("NUMERICAL_DERIVATIVES");
- keys.addFlag("COMPONENTS",false,"use xx, yy, zz, alpha, beta, gamma as the colvars rather than the box volume");
}
// calculator
void Volume::calculate(){
- if(components){
-// todo
- };
double v=getBox().determinant();
setBoxDerivatives(-v*Tensor::identity());
--
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