From c23bae39d9c4d688ab65ea4043c5b0666d961600 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 18 Sep 2017 19:26:01 +0200
Subject: [PATCH] unique_ptr: gridtools
Not complete yet
---
src/analysis/Histogram.cpp | 2 +-
src/gridtools/HistogramOnGrid.cpp | 7 +++----
src/gridtools/HistogramOnGrid.h | 3 ++-
3 files changed, 6 insertions(+), 6 deletions(-)
diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp
index 0654a3255..b645ec7a7 100644
--- a/src/analysis/Histogram.cpp
+++ b/src/analysis/Histogram.cpp
@@ -401,7 +401,7 @@ void Histogram::prepareForAveraging() {
std::vector<double> point( getNumberOfArguments() );
for(unsigned i=0; i<point.size(); ++i) point[i]=getArgument(i);
unsigned num_neigh; std::vector<unsigned> neighbors(1);
- kernel.reset(myhist->getKernelAndNeighbors( point, num_neigh, neighbors ));
+ kernel=myhist->getKernelAndNeighbors( point, num_neigh, neighbors );
if( num_neigh>1 ) {
// Activate relevant tasks
diff --git a/src/gridtools/HistogramOnGrid.cpp b/src/gridtools/HistogramOnGrid.cpp
index 00a0a3b25..2644fd4af 100644
--- a/src/gridtools/HistogramOnGrid.cpp
+++ b/src/gridtools/HistogramOnGrid.cpp
@@ -74,13 +74,13 @@ void HistogramOnGrid::setBounds( const std::vector<std::string>& smin, const std
}
}
-KernelFunctions* HistogramOnGrid::getKernelAndNeighbors( std::vector<double>& point, unsigned& num_neigh, std::vector<unsigned>& neighbors ) const {
+std::unique_ptr<KernelFunctions> HistogramOnGrid::getKernelAndNeighbors( std::vector<double>& point, unsigned& num_neigh, std::vector<unsigned>& neighbors ) const {
if( discrete ) {
plumed_assert( getType()=="flat" );
num_neigh=1; for(unsigned i=0; i<dimension; ++i) point[i] += 0.5*dx[i];
neighbors[0] = getIndex( point ); return NULL;
} else if( getType()=="flat" ) {
- KernelFunctions* kernel = new KernelFunctions( point, bandwidths, kerneltype, "DIAGONAL", 1.0 );
+ std::unique_ptr<KernelFunctions> kernel(new KernelFunctions( point, bandwidths, kerneltype, "DIAGONAL", 1.0 ));
kernel->normalize( getVectorOfValues() ); getNeighbors( kernel->getCenter(), nneigh, num_neigh, neighbors );
return kernel;
} else if( getType()=="fibonacci" ) {
@@ -116,7 +116,7 @@ void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
// Get the kernel
unsigned num_neigh; std::vector<unsigned> neighbors;
std::vector<double> der( dimension );
- KernelFunctions* kernel=getKernelAndNeighbors( point, num_neigh, neighbors );
+ std::unique_ptr<KernelFunctions> kernel=getKernelAndNeighbors( point, num_neigh, neighbors );
if( !kernel && getType()=="flat" ) {
plumed_dbg_assert( num_neigh==1 ); der.resize(0);
@@ -169,7 +169,6 @@ void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
buffer[ bufstart + gridbuf + nder + 1 + kder ] += myvals.getDerivative( 0, kder );
}
}
- if( kernel ) delete kernel;
for(unsigned i=0; i<dimension; ++i) delete vv[i];
}
}
diff --git a/src/gridtools/HistogramOnGrid.h b/src/gridtools/HistogramOnGrid.h
index 44d698812..30af6d633 100644
--- a/src/gridtools/HistogramOnGrid.h
+++ b/src/gridtools/HistogramOnGrid.h
@@ -23,6 +23,7 @@
#define __PLUMED_gridtools_HistogramOnGrid_h
#include "GridVessel.h"
+#include <memory>
namespace PLMD {
@@ -51,7 +52,7 @@ public:
virtual void accumulate( const unsigned& ipoint, const double& weight, const double& dens, const std::vector<double>& der, std::vector<double>& buffer ) const ;
virtual void accumulateForce( const unsigned& ipoint, const double& weight, const std::vector<double>& der, std::vector<double>& intforce ) const ;
unsigned getNumberOfBufferPoints() const ;
- KernelFunctions* getKernelAndNeighbors( std::vector<double>& point, unsigned& num_neigh, std::vector<unsigned>& neighbors ) const;
+ std::unique_ptr<KernelFunctions> getKernelAndNeighbors( std::vector<double>& point, unsigned& num_neigh, std::vector<unsigned>& neighbors ) const;
std::vector<Value*> getVectorOfValues() const ;
void addOneKernelEachTimeOnly() { addOneKernelAtATime=true; }
virtual void getFinalForces( const std::vector<double>& buffer, std::vector<double>& finalForces );
--
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