Commit 91170ecb authored by Jens Wehner's avatar Jens Wehner

changed resize function

parent bb83dbaf
<?xml version="1.0" encoding="UTF-8"?>
<configurationDescriptor version="97">
<logicalFolder name="root" displayName="root" projectFiles="true" kind="ROOT">
<logicalFolder name="f1"
displayName="executables"
projectFiles="true"
kind="ROOT">
<logicalFolder name="f1" displayName="executables" projectFiles="true">
<itemPath>../../src/tools/csg_density.cc</itemPath>
<itemPath>../../src/tools/csg_dlptopol.cc</itemPath>
<itemPath>../../src/tools/csg_dump.cc</itemPath>
......@@ -60,7 +57,7 @@
displayName="Resource Files"
projectFiles="true">
</logicalFolder>
<logicalFolder name="f3" displayName="share" projectFiles="true" kind="ROOT">
<logicalFolder name="f3" displayName="share" projectFiles="true">
<itemPath>../../share/template/template_serial.cc</itemPath>
<itemPath>../../share/template/template_threaded.cc</itemPath>
</logicalFolder>
......@@ -136,7 +133,7 @@
<itemPath>../../src/libcsg/version.cc</itemPath>
<itemPath>../../src/libcsg/version_nb.cc</itemPath>
</logicalFolder>
<logicalFolder name="f2" displayName="Tests" projectFiles="true" kind="ROOT">
<logicalFolder name="f2" displayName="Tests" projectFiles="true">
<itemPath>../../src/tests/test_pdbreader.cc</itemPath>
</logicalFolder>
<logicalFolder name="ExternalFiles"
......
......@@ -50,7 +50,7 @@ void PotentialFunction::SaveParam(const string& filename){
Table param;
param.SetHasYErr(false);
param.resize(_lam.size(), false);
param.resize(_lam.size());
for (unsigned int i = 0; i < _lam.size(); i++)
param.set(i, i, _lam(i), 'i');
......@@ -65,7 +65,7 @@ void PotentialFunction::SavePotTab(const string& filename,
int ngrid = (int) ((_cut_off - _min) / step + 1.00000001);
Table pot_tab;
pot_tab.SetHasYErr(false);
pot_tab.resize(ngrid, false);
pot_tab.resize(ngrid);
double r_init;
int i;
......@@ -83,7 +83,7 @@ void PotentialFunction::SavePotTab(const string& filename,
int ngrid = (int) ((rcut - rmin) / step + 1.00000001);
Table pot_tab;
pot_tab.SetHasYErr(false);
pot_tab.resize(ngrid, false);
pot_tab.resize(ngrid);
double r_init;
int i;
char flag = 'i';
......
......@@ -112,7 +112,7 @@ void PotentialFunctionCBSPL::SaveParam(const string& filename){
Table param;
param.SetHasYErr(false);
param.resize(_lam.size(), false);
param.resize(_lam.size());
// write extrapolated knots with flag 'o'
// points close to rmin can also be stastically not reliable
......
......@@ -246,7 +246,7 @@ void CGForceMatching::WriteOutFiles()
file_name = file_name + file_extension;
// resize table
force_tab.resize((*is)->num_outgrid, false);
force_tab.resize((*is)->num_outgrid);
// print output file names on stdout
cout << "Updating file: " << file_name << endl;
......
......@@ -139,7 +139,7 @@ void CsgREupdate::BeginEvaluate(Topology *top, Topology *top_atom){
cout << "Total number of parameters to optimize: " << _nlamda << endl;
_lamda.resize(_nlamda,false);
_lamda.resize(_nlamda);
// need to store initial guess of parameters in _lamda
PotentialContainer::iterator potiter;
......@@ -472,7 +472,7 @@ CsgApplication::Worker * CsgREupdate::ForkWorker(){
}
worker->_lamda.resize(worker->_nlamda,false);
worker->_lamda.resize(worker->_nlamda);
// need to store initial guess of parameters in _lamda
PotentialContainer::iterator potiter;
......
......@@ -25,6 +25,7 @@
#include "csg_stat_imc.h"
#include <votca/csg/imcio.h>
#include <Eigen/src/Core/VectorBlock.h>
#include <Eigen/src/Core/Matrix.h>
namespace votca { namespace csg {
......@@ -539,6 +540,8 @@ void Imc::CalcDeltaS(interaction_t *interaction, Eigen::VectorBlock< Eigen::Vect
void Imc::WriteIMCBlock(const string &suffix)
{
if(!_do_imc) return;
//map<string, interaction_t *>::iterator ic_iter;
map<string, group_t *>::iterator group_iter;
......
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