OpenMD 3.1
Molecular Dynamics in the Open
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Public Member Functions | |
Equipartition (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2) | |
virtual void | doFrame (int frame) |
virtual void | writeSequence () |
Public Member Functions inherited from OpenMD::SequentialAnalyzer | |
SequentialAnalyzer (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2) | |
virtual void | doSequence () |
void | setOutputName (const std::string &filename) |
const std::string & | getOutputFileName () const |
void | setStep (int step) |
int | getStep () |
const std::string & | getSequenceType () const |
void | setSequenceType (const std::string &type) |
void | setParameterString (const std::string ¶ms) |
Additional Inherited Members | |
Protected Member Functions inherited from OpenMD::SequentialAnalyzer | |
virtual void | preSequence () |
virtual void | postSequence () |
Protected Attributes inherited from OpenMD::SequentialAnalyzer | |
SimInfo * | info_ {nullptr} |
Snapshot * | currentSnapshot_ |
std::string | dumpFilename_ |
SelectionManager | seleMan1_ |
std::string | selectionScript1_ |
SelectionEvaluator | evaluator1_ |
SelectionManager | seleMan2_ |
std::string | selectionScript2_ |
SelectionEvaluator | evaluator2_ |
int | step_ |
std::string | outputFilename_ |
int | frame_ |
std::vector< RealType > | times_ |
std::vector< RealType > | values_ |
std::string | sequenceType_ |
std::string | paramString_ |
Definition at line 53 of file equipartitionTest.hpp.
OpenMD::Equipartition::Equipartition | ( | SimInfo * | info, |
const std::string & | filename, | ||
const std::string & | sele1, | ||
const std::string & | sele2 ) |
Definition at line 57 of file equipartitionTest.cpp.
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virtual |
Implements OpenMD::SequentialAnalyzer.
Definition at line 64 of file equipartitionTest.cpp.
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virtual |
Reimplemented from OpenMD::SequentialAnalyzer.
Definition at line 98 of file equipartitionTest.cpp.