From 1f4b2ca1607552594e5b7781c7c795e9598d7609 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 10 Apr 2018 18:25:10 +0200
Subject: [PATCH] unique_ptr: analysis + gridtools
---
src/analysis/Histogram.cpp | 6 +++---
src/gridtools/HistogramOnGrid.cpp | 16 +++++++++-------
src/gridtools/HistogramOnGrid.h | 2 +-
3 files changed, 13 insertions(+), 11 deletions(-)
diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp
index 564afb423..705e7f606 100644
--- a/src/analysis/Histogram.cpp
+++ b/src/analysis/Histogram.cpp
@@ -486,14 +486,14 @@ void Histogram::compute( const unsigned& current, MultiValue& myvals ) const {
if( in_apply ) myvals.updateDynamicList();
} else {
plumed_assert( !in_apply );
- std::vector<Value*> vv( myhist->getVectorOfValues() );
+ std::vector<std::unique_ptr<Value>> vv( myhist->getVectorOfValues() );
std::vector<double> val( getNumberOfArguments() ), der( getNumberOfArguments() );
// Retrieve the location of the grid point at which we are evaluating the kernel
mygrid->getGridPointCoordinates( current, val );
if( kernel ) {
for(unsigned i=0; i<getNumberOfArguments(); ++i) vv[i]->set( val[i] );
// Evaluate the histogram at the relevant grid point and set the values
- double vvh = kernel->evaluate( vv, der,true); myvals.setValue( 1, vvh );
+ double vvh = kernel->evaluate( Tools::unique2raw(vv), der,true); myvals.setValue( 1, vvh );
} else {
plumed_merror("normalisation of vectors does not work with arguments and spherical grids");
// Evalulate dot product
@@ -504,7 +504,7 @@ void Histogram::compute( const unsigned& current, MultiValue& myvals ) const {
for(unsigned j=0; j<getNumberOfArguments(); ++j) der[j] *= (myhist->von_misses_concentration)*newval;
}
// Set the derivatives and delete the vector of values
- for(unsigned i=0; i<getNumberOfArguments(); ++i) { myvals.setDerivative( 1, i, der[i] ); delete vv[i]; }
+ for(unsigned i=0; i<getNumberOfArguments(); ++i) { myvals.setDerivative( 1, i, der[i] ); }
}
}
diff --git a/src/gridtools/HistogramOnGrid.cpp b/src/gridtools/HistogramOnGrid.cpp
index 9195c6d2f..869b928d5 100644
--- a/src/gridtools/HistogramOnGrid.cpp
+++ b/src/gridtools/HistogramOnGrid.cpp
@@ -81,7 +81,10 @@ std::unique_ptr<KernelFunctions> HistogramOnGrid::getKernelAndNeighbors( std::ve
neighbors[0] = getIndex( point ); return NULL;
} else if( getType()=="flat" ) {
std::unique_ptr<KernelFunctions> kernel(new KernelFunctions( point, bandwidths, kerneltype, "DIAGONAL", 1.0 ));
- kernel->normalize( getVectorOfValues() ); getNeighbors( kernel->getCenter(), nneigh, num_neigh, neighbors );
+// GB: Now values is destroyed when exiting this function.
+// I think before there was a leak
+ std::vector<std::unique_ptr<Value>> values=getVectorOfValues();
+ kernel->normalize( Tools::unique2raw(values) ); getNeighbors( kernel->getCenter(), nneigh, num_neigh, neighbors );
return kernel;
} else if( getType()=="fibonacci" ) {
getNeighbors( point, nneigh, num_neigh, neighbors );
@@ -92,10 +95,10 @@ std::unique_ptr<KernelFunctions> HistogramOnGrid::getKernelAndNeighbors( std::ve
return NULL;
}
-std::vector<Value*> HistogramOnGrid::getVectorOfValues() const {
- std::vector<Value*> vv;
+std::vector<std::unique_ptr<Value>> HistogramOnGrid::getVectorOfValues() const {
+ std::vector<std::unique_ptr<Value>> vv;
for(unsigned i=0; i<dimension; ++i) {
- vv.push_back(new Value());
+ vv.emplace_back(new Value());
if( pbc[i] ) vv[i]->setDomain( str_min[i], str_max[i] );
else vv[i]->setNotPeriodic();
}
@@ -124,7 +127,7 @@ void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
} else {
double totwforce=0.0;
std::vector<double> intforce( 2*dimension, 0.0 );
- std::vector<Value*> vv( getVectorOfValues() );
+ std::vector<std::unique_ptr<Value>> vv( getVectorOfValues() );
double newval; std::vector<unsigned> tindices( dimension ); std::vector<double> xx( dimension );
for(unsigned i=0; i<num_neigh; ++i) {
@@ -133,7 +136,7 @@ void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
getGridPointCoordinates( ineigh, tindices, xx );
if( kernel ) {
for(unsigned j=0; j<dimension; ++j) vv[j]->set(xx[j]);
- newval = kernel->evaluate( vv, der, true );
+ newval = kernel->evaluate( Tools::unique2raw(vv), der, true );
} else {
// Evalulate dot product
double dot=0; for(unsigned j=0; j<dimension; ++j) { dot+=xx[j]*point[j]; der[j]=xx[j]; }
@@ -169,7 +172,6 @@ void HistogramOnGrid::calculate( const unsigned& current, MultiValue& myvals, st
buffer[ bufstart + gridbuf + nder + 1 + kder ] += myvals.getDerivative( 0, kder );
}
}
- for(unsigned i=0; i<dimension; ++i) delete vv[i];
}
}
}
diff --git a/src/gridtools/HistogramOnGrid.h b/src/gridtools/HistogramOnGrid.h
index 5d28a6a73..c718e1929 100644
--- a/src/gridtools/HistogramOnGrid.h
+++ b/src/gridtools/HistogramOnGrid.h
@@ -53,7 +53,7 @@ public:
virtual void accumulateForce( const unsigned& ipoint, const double& weight, const std::vector<double>& der, std::vector<double>& intforce ) const ;
unsigned getNumberOfBufferPoints() const ;
std::unique_ptr<KernelFunctions> getKernelAndNeighbors( std::vector<double>& point, unsigned& num_neigh, std::vector<unsigned>& neighbors ) const;
- std::vector<Value*> getVectorOfValues() const ;
+ std::vector<std::unique_ptr<Value>> getVectorOfValues() const ;
void addOneKernelEachTimeOnly() { addOneKernelAtATime=true; }
virtual void getFinalForces( const std::vector<double>& buffer, std::vector<double>& finalForces );
bool noDiscreteKernels() const ;
--
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