From 5793786c0380dbc517cf47b04af5f7558bdef475 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 19 Apr 2013 11:15:13 +0200
Subject: [PATCH] Fixed VOLUME derivatives
Notice that now it is also possible to use VOLUME with NUMERICAL_DERIVATIVES
(so as to debug). I tested with NPT and a box of water and seems to work correctly.
---
src/colvar/Volume.cpp | 7 ++++---
1 file changed, 4 insertions(+), 3 deletions(-)
diff --git a/src/colvar/Volume.cpp b/src/colvar/Volume.cpp
index f9fd3a7d1..b022c7556 100644
--- a/src/colvar/Volume.cpp
+++ b/src/colvar/Volume.cpp
@@ -78,7 +78,7 @@ void Volume::registerKeywords( Keywords& keys ){
Action::registerKeywords( keys );
ActionWithValue::registerKeywords( keys );
ActionAtomistic::registerKeywords( keys );
- keys.remove("NUMERICAL_DERIVATIVES");
+// keys.remove("NUMERICAL_DERIVATIVES");
keys.addFlag("COMPONENTS",false,"use xx, yy, zz, alpha, beta, gamma as the colvars rather than the box volume");
}
@@ -89,8 +89,9 @@ void Volume::calculate(){
// todo
};
- setBoxDerivatives(-1.0*Tensor::identity());
- setValue (getBox().determinant());
+ double v=getBox().determinant();
+ setBoxDerivatives(-v*Tensor::identity());
+ setValue (v);
}
}
--
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