/usr/share/votca/template/template_serial.cc is in libvotca-csg2-dev 1.2.4-2.1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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* Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#include <stdlib.h>
#include <votca/csg/csgapplication.h>
#include <votca/tools/histogramnew.h>
#include <votca/csg/beadlist.h>
#include <votca/csg/nblist.h>
#include <votca/csg/nblistgrid.h>
//using namespace votca::tools;
using namespace std;
using namespace votca::csg;
class CsgTestApp
: public CsgApplication
{
string ProgramName() { return "template_nblist"; }
void HelpText(ostream &out) { out << "rough template for rdf calculations"; }
void Initialize();
bool DoTrajectory() {return true;}
void BeginEvaluate(Topology *top, Topology *top_ref);
void EvalConfiguration(Topology *top, Topology *top_ref);
void EndEvaluate();
protected:
HistogramNew _rdf;
double _cut_off;
};
int main(int argc, char** argv)
{
CsgTestApp app;
return app.Exec(argc, argv);
}
void CsgTestApp::EvalConfiguration(Topology *top, Topology *top_ref)
{
BeadList b;
b.Generate(*top, "*");
NBListGrid nb;
nb.setCutoff(_cut_off);
nb.Generate(b);
NBList::iterator i;
for(i=nb.begin(); i!=nb.end(); ++i)
_rdf.Process((*i)->dist());
}
void CsgTestApp::Initialize()
{
CsgApplication::Initialize();
AddProgramOptions("RDF options")
("c", boost::program_options::value<double>()->default_value(1.0), "the cutoff");
}
void CsgTestApp::BeginEvaluate(Topology *top, Topology *top_ref)
{
_cut_off = OptionsMap()["c"].as<double>();
_rdf.Initialize(0, _cut_off, 50);
}
void CsgTestApp::EndEvaluate()
{
_rdf.data().Save("rdf.dat");
}
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