From f19f5be156f9c409b02e5ca299c7693a32b7db9f Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Fri, 18 Mar 2016 16:44:02 +0000
Subject: [PATCH] Fixed warning about DotProductDistance in compilation
---
src/reference/DotProductDistance.cpp | 6 ++++--
src/reference/ReferenceArguments.h | 6 +++---
2 files changed, 7 insertions(+), 5 deletions(-)
diff --git a/src/reference/DotProductDistance.cpp b/src/reference/DotProductDistance.cpp
index 5340689cc..bfda1290c 100644
--- a/src/reference/DotProductDistance.cpp
+++ b/src/reference/DotProductDistance.cpp
@@ -29,7 +29,7 @@ class DotProductDistance : public ArgumentOnlyDistance {
public:
explicit DotProductDistance( const ReferenceConfigurationOptions& ro );
void read( const PDB& );
- double calc( const std::vector<Value*>& vals, const std::vector<double>& arg, const bool& squared );
+ double calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg, ReferenceValuePack& myder, const bool& squared ) const ;
};
PLUMED_REGISTER_METRIC(DotProductDistance,"DOTPRODUCT")
@@ -44,9 +44,11 @@ void DotProductDistance::read( const PDB& pdb ){
readArgumentsFromPDB( pdb );
}
-double DotProductDistance::calc( const std::vector<Value*>& vals, const std::vector<double>& arg, const bool& squared ){
+double DotProductDistance::calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg,
+ ReferenceValuePack& myder, const bool& squared ) const {
double dot=0.0;
for (unsigned long i=0; i<vals.size(); ++i) dot+=getReferenceArgument(i)*arg[i];
+ for (unsigned long i=0; i<vals.size(); ++i) myder.setArgumentDerivatives( i, -getReferenceArgument(i)/dot );
return -log(dot);
}
diff --git a/src/reference/ReferenceArguments.h b/src/reference/ReferenceArguments.h
index 96b7a3ce9..af56b08c8 100644
--- a/src/reference/ReferenceArguments.h
+++ b/src/reference/ReferenceArguments.h
@@ -64,9 +64,6 @@ protected:
void readArgumentsFromPDB( const PDB& pdb );
/// Set the values of the colvars based on their current instantanous values (used in Analysis)
void setReferenceArguments();
-/// Calculate the euclidean/malanobius distance the atoms have moved from the reference
-/// configuration in CV space
- double calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg, ReferenceValuePack& myder, const bool& squared ) const ;
public:
explicit ReferenceArguments( const ReferenceConfigurationOptions& ro );
/// Get the number of reference arguments
@@ -86,6 +83,9 @@ public:
const std::vector<double>& getReferenceMetric();
/// Return names
const std::vector<std::string>& getArgumentNames();
+/// Calculate the euclidean/malanobius distance the atoms have moved from the reference
+/// configuration in CV space
+ virtual double calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg, ReferenceValuePack& myder, const bool& squared ) const ;
};
inline
--
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