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add the Eigen library implementations of normal distributions computations

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nojhan 2012-07-09 18:47:35 +02:00
commit f3e1562a14
5 changed files with 301 additions and 106 deletions
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21
edo/src/edoNormalMultiCenter.h
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@ -31,7 +31,6 @@ Authors:
#include "edoModifierMass.h"
#include "edoNormalMulti.h"
#ifdef WITH_BOOST
//! edoNormalMultiCenter< EOT >
@ -44,15 +43,29 @@ public:
void operator() ( edoNormalMulti< EOT >& distrib, EOT& mass )
{
ublas::vector< AtomType > mean( distrib.size() );
std::copy( mass.begin(), mass.end(), mean.begin() );
distrib.mean() = mean;
ublas::vector< AtomType > mean( distrib.size() );
std::copy( mass.begin(), mass.end(), mean.begin() );
distrib.mean() = mean;
}
};
#else
#ifdef WITH_EIGEN
template < typename EOT >
class edoNormalMultiCenter : public edoModifierMass< edoNormalMulti< EOT > >
{
public:
typedef typename EOT::AtomType AtomType;
void operator() ( edoNormalMulti< EOT >& distrib, EOT& mass )
{
assert( distrib.size() == mass.innerSize() );
Eigen::Matrix< AtomType, Eigen::Dynamic, 1 > mean( mass );
distrib.mean() = mean;
}
};
#endif // WITH_EIGEN
#endif // WITH_BOOST