From 09ae8cd8c81a48289391190d64fa874877e95888 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 26 Jul 2011 11:56:47 +0200
Subject: [PATCH] Added NORMALIZE keyword to normalize weights in COMBINE
---
src/FunctionCombine.cpp | 13 ++++++++++++-
1 file changed, 12 insertions(+), 1 deletion(-)
diff --git a/src/FunctionCombine.cpp b/src/FunctionCombine.cpp
index 920f37ca1..3582a81e3 100644
--- a/src/FunctionCombine.cpp
+++ b/src/FunctionCombine.cpp
@@ -14,12 +14,13 @@ Calculate the polynomial combination of other variables
\par Syntax
\verbatim
-COMBINE ARG=x1,x2,... [POWERS=p1,p2,...] [COEFFICIENTS=c1,c2,...]
+COMBINE ARG=x1,x2,... [POWERS=p1,p2,...] [COEFFICIENTS=c1,c2,...] [NORMALIZE]
\endverbatim
The resulting variable has value
\f$
\sum_i c_i x_i^{p_i}
\f$. When not present, powers and coefficient are implicitly equal to 1.
+If NORMALIZE is present, the c coefficients are first normalized.
\par Example
@@ -42,6 +43,7 @@ PRINT ARG=distance,distance2
class FunctionCombine :
public Function
{
+ bool normalize;
std::vector<double> coefficients;
std::vector<double> powers;
public:
@@ -55,6 +57,7 @@ PLUMED_REGISTER_ACTION(FunctionCombine,"COMBINE")
FunctionCombine::FunctionCombine(const ActionOptions&ao):
Action(ao),
Function(ao),
+normalize(false),
coefficients(getNumberOfArguments(),1.0),
powers(getNumberOfArguments(),1.0)
{
@@ -63,6 +66,14 @@ powers(getNumberOfArguments(),1.0)
parseVector("POWERS",powers);
assert(powers.size()==static_cast<unsigned>(getNumberOfArguments()));
+ parseFlag("NORMALIZE",normalize);
+
+ if(normalize){
+ double n=0.0;
+ for(unsigned i=0;i<coefficients.size();i++) n+=coefficients[i];
+ for(unsigned i=0;i<coefficients.size();i++) coefficients[i]*=(1.0/n);
+ }
+
addValueWithDerivatives("");
vector<string> period;
--
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