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src
tools
analyzers
LogStep.h
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#ifndef TOOLS_LOG_STEP_H
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#define TOOLS_LOG_STEP_H
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/*
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* Simpatico - Simulation Package for Polymeric and Molecular Liquids
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*
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* Copyright 2010 - 2017, The Regents of the University of Minnesota
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* Distributed under the terms of the GNU General Public License.
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*/
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#include <tools/analyzers/Analyzer.h>
// base class template
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namespace
Tools
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{
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using namespace
Util
;
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class
LogStep
:
public
Analyzer
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{
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public
:
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LogStep
(
Configuration
&configuration)
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:
Analyzer
(configuration)
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{}
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virtual
void
readParameters
(std::istream& in){}
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virtual
void
setup
(){};
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virtual
void
sample
(
long
iStep)
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{ std::cout <<
"iStep = "
<< iStep << std::endl; }
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virtual
void
output
(){};
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};
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}
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#endif
Tools::LogStep::sample
virtual void sample(long iStep)
Evaluate end-to-end vectors of all chains, add to ensemble.
Definition:
LogStep.h:54
Tools::LogStep
Write step number to log.
Definition:
LogStep.h:23
Tools::Analyzer
Abstract base for periodic output and/or analysis actions.
Definition:
tools/analyzers/Analyzer.h:45
Tools::Configuration
An instantaneous molecular dynamics configuration.
Definition:
Configuration.h:40
Tools::LogStep::output
virtual void output()
Output results to file after simulation is completed.
Definition:
LogStep.h:60
Util
Utility classes for scientific computation.
Definition:
accumulators.mod:1
Tools::LogStep::setup
virtual void setup()
Determine number of molecules and allocate memory.
Definition:
LogStep.h:47
Tools
Single-processor classes for pre- and post-processing MD trajectories.
Definition:
tools/analyzers/Analyzer.cpp:13
Tools::LogStep::LogStep
LogStep(Configuration &configuration)
Constructor.
Definition:
LogStep.h:33
Tools::LogStep::readParameters
virtual void readParameters(std::istream &in)
Read parameters from file.
Definition:
LogStep.h:42
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