From aeb81a7cdff3ef5efe223f5e1aa0305a71fed3d7 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 12 Oct 2017 08:38:33 +0200
Subject: [PATCH] unique_ptr
changed some interfaces to return a unique_ptr
---
src/pamm/PammObject.cpp | 6 ++++--
src/tools/BiasRepresentation.cpp | 8 ++++----
src/tools/BiasRepresentation.h | 2 +-
src/tools/KernelFunctions.cpp | 8 ++++----
src/tools/KernelFunctions.h | 3 ++-
5 files changed, 15 insertions(+), 12 deletions(-)
diff --git a/src/pamm/PammObject.cpp b/src/pamm/PammObject.cpp
index 544306722..7606d7f1b 100644
--- a/src/pamm/PammObject.cpp
+++ b/src/pamm/PammObject.cpp
@@ -21,6 +21,7 @@
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#include "PammObject.h"
#include "tools/IFile.h"
+#include <memory>
namespace PLMD {
namespace pamm {
@@ -65,10 +66,11 @@ void PammObject::setup( const std::string& filename, const double& reg, const st
ifile.open(filename); ifile.allowIgnoredFields(); kernels.resize(0);
for(unsigned k=0;; ++k) {
- KernelFunctions* kk = KernelFunctions::read( &ifile, false, valnames );
+ std::unique_ptr<KernelFunctions> kk = KernelFunctions::read( &ifile, false, valnames );
if( !kk ) break ;
kk->normalize( pos );
- kernels.push_back( kk );
+ kernels.push_back( kk.release() ); // kernels should be changed into a vector<unique_ptr>.
+ // meanwhile, I just release the unique_ptr herelease the unique_ptr here. GB
ifile.scanField();
}
ifile.close();
diff --git a/src/tools/BiasRepresentation.cpp b/src/tools/BiasRepresentation.cpp
index c81524de7..bafae408d 100644
--- a/src/tools/BiasRepresentation.cpp
+++ b/src/tools/BiasRepresentation.cpp
@@ -115,24 +115,24 @@ Value* BiasRepresentation::getPtrToValue(unsigned i) {
return values[i];
}
-KernelFunctions* BiasRepresentation::readFromPoint(IFile *ifile) {
+std::unique_ptr<KernelFunctions> BiasRepresentation::readFromPoint(IFile *ifile) {
vector<double> cc( names.size() );
for(unsigned i=0; i<names.size(); ++i) {
ifile->scanField(names[i],cc[i]);
}
double h=1.0;
- return new KernelFunctions(cc,histosigma,"gaussian","DIAGONAL",h);
+ return std::unique_ptr<KernelFunctions>( new KernelFunctions(cc,histosigma,"gaussian","DIAGONAL",h) );
}
void BiasRepresentation::pushKernel( IFile *ifile ) {
std::unique_ptr<KernelFunctions> kk;
// here below the reading of the kernel is completely hidden
if(histosigma.size()==0) {
ifile->allowIgnoredFields();
- kk.reset(KernelFunctions::read(ifile,true,names));
+ kk=KernelFunctions::read(ifile,true,names);
} else {
// when doing histogram assume gaussian with a given diagonal sigma
// and neglect all the rest
- kk.reset(readFromPoint(ifile));
+ kk=readFromPoint(ifile);
}
// the bias factor is not something about the kernels but
// must be stored to keep the bias/free energy duality
diff --git a/src/tools/BiasRepresentation.h b/src/tools/BiasRepresentation.h
index a775a0120..93c613a34 100644
--- a/src/tools/BiasRepresentation.h
+++ b/src/tools/BiasRepresentation.h
@@ -76,7 +76,7 @@ public:
/// get the pointer to the grid
Grid* getGridPtr();
/// get a new histogram point from a file
- KernelFunctions* readFromPoint(IFile *ifile);
+ std::unique_ptr<KernelFunctions> readFromPoint(IFile *ifile);
/// get an automatic min/max from the set so to know how to configure the grid
void getMinMaxBin(std::vector<double> &vmin, std::vector<double> &vmax, std::vector<unsigned> &vbin);
/// clear the representation (grid included)
diff --git a/src/tools/KernelFunctions.cpp b/src/tools/KernelFunctions.cpp
index f9f61cd37..deea4c209 100755
--- a/src/tools/KernelFunctions.cpp
+++ b/src/tools/KernelFunctions.cpp
@@ -382,7 +382,7 @@ double KernelFunctions::evaluate( const std::vector<Value*>& pos, std::vector<do
return kval;
}
-KernelFunctions* KernelFunctions::read( IFile* ifile, const bool& cholesky, const std::vector<std::string>& valnames ) {
+std::unique_ptr<KernelFunctions> KernelFunctions::read( IFile* ifile, const bool& cholesky, const std::vector<std::string>& valnames ) {
double h;
if( !ifile->scanField("height",h) ) return NULL;;
@@ -401,7 +401,7 @@ KernelFunctions* KernelFunctions::read( IFile* ifile, const bool& cholesky, cons
ifile->scanField("sigma_"+valnames[i],sig[i]);
if( !cholesky ) sig[i]=sqrt(sig[i]);
}
- return new KernelFunctions( cc, sig, ktype, "DIAGONAL", h );
+ return std::unique_ptr<KernelFunctions>(new KernelFunctions( cc, sig, ktype, "DIAGONAL", h ) );
}
unsigned ncv=valnames.size();
@@ -419,8 +419,8 @@ KernelFunctions* KernelFunctions::read( IFile* ifile, const bool& cholesky, cons
for(unsigned i=0; i<ncv; i++) {
for(unsigned j=i; j<ncv; j++) { sig[k]=invmatrix(i,j); k++; }
}
- if( sss=="true" ) return new KernelFunctions( cc, sig, ktype, "MULTIVARIATE", h );
- return new KernelFunctions( cc, sig, ktype, "VON-MISSES", h );
+ if( sss=="true" ) return std::unique_ptr<KernelFunctions>(new KernelFunctions( cc, sig, ktype, "MULTIVARIATE", h ) );
+ return std::unique_ptr<KernelFunctions>(new KernelFunctions( cc, sig, ktype, "VON-MISSES", h ) );
}
}
diff --git a/src/tools/KernelFunctions.h b/src/tools/KernelFunctions.h
index 32966973e..ac26c23d3 100644
--- a/src/tools/KernelFunctions.h
+++ b/src/tools/KernelFunctions.h
@@ -26,6 +26,7 @@
#include "Matrix.h"
#include "core/Value.h"
#include <vector>
+#include <memory>
namespace PLMD {
@@ -64,7 +65,7 @@ public:
/// Evaluate the kernel function with constant intervals
double evaluate( const std::vector<Value*>& pos, std::vector<double>& derivatives, bool usederiv=true, bool doInt=false, double lowI_=-1, double uppI_=-1 ) const;
/// Read a kernel function from a file
- static KernelFunctions* read( IFile* ifile, const bool& cholesky, const std::vector<std::string>& valnames );
+ static std::unique_ptr<KernelFunctions> read( IFile* ifile, const bool& cholesky, const std::vector<std::string>& valnames );
};
inline
--
GitLab