OpenMD 3.1
Molecular Dynamics in the Open
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Computes a correlation function by scanning a trajectory once to precompute quantities to be correlated. More...
#include <MultipassCorrFunc.hpp>
Public Member Functions | |
MultipassCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout) | |
virtual void | doCorrelate () |
const std::string & | getCorrFuncType () const |
void | setCorrFuncType (const std::string &type) |
void | setParameterString (const std::string ¶ms) |
void | setLabelString (const std::string &label) |
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void | setOutputName (const std::string &filename) |
const std::string & | getOutputFileName () const |
Protected Member Functions | |
virtual void | preCorrelate () |
virtual void | correlation () |
virtual void | postCorrelate () |
virtual void | computeFrame (int frame) |
virtual void | validateSelection (SelectionManager &seleMan) |
virtual int | computeProperty1 (int frame, StuntDouble *sd)=0 |
virtual int | computeProperty2 (int frame, StuntDouble *sd)=0 |
virtual void | correlateFrames (int frame1, int frame2, int timeBin) |
virtual T | calcCorrVal (int frame1, int frame2, int id1, int id2)=0 |
virtual void | writeCorrelate () |
void | writeCorrelate () |
void | writeCorrelate () |
Protected Attributes | |
int | storageLayout_ |
RealType | deltaTime_ |
unsigned int | nTimeBins_ |
int | nFrames_ |
std::vector< T > | histogram_ |
std::vector< int > | count_ |
std::vector< RealType > | times_ |
bool | uniqueSelections_ |
SimInfo * | info_ |
DumpReader * | reader_ |
std::string | dumpFilename_ |
SelectionManager | seleMan1_ |
SelectionManager | seleMan2_ |
Snapshot * | currentSnapshot_ |
std::string | selectionScript1_ |
std::string | selectionScript2_ |
SelectionEvaluator | evaluator1_ |
SelectionEvaluator | evaluator2_ |
bool | autoCorrFunc_ |
std::string | corrFuncType_ |
std::string | paramString_ |
std::string | labelString_ |
std::vector< std::vector< int > > | sele1ToIndex_ |
std::vector< std::vector< int > > | sele2ToIndex_ |
ProgressBar * | progressBar_ |
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std::string | outputFilename_ |
Computes a correlation function by scanning a trajectory once to precompute quantities to be correlated.
Definition at line 63 of file MultipassCorrFunc.hpp.
OpenMD::MultipassCorrFunc< T >::MultipassCorrFunc | ( | SimInfo * | info, |
const std::string & | filename, | ||
const std::string & | sele1, | ||
const std::string & | sele2, | ||
int | storageLayout ) |
Definition at line 53 of file MultipassCorrFunc.cpp.
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Definition at line 69 of file MultipassCorrFunc.hpp.
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Definition at line 138 of file MultipassCorrFunc.cpp.
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Definition at line 257 of file MultipassCorrFunc.cpp.
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Definition at line 213 of file MultipassCorrFunc.cpp.
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Implements OpenMD::DynamicProperty.
Definition at line 191 of file MultipassCorrFunc.cpp.
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Definition at line 72 of file MultipassCorrFunc.hpp.
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Definition at line 300 of file MultipassCorrFunc.cpp.
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Definition at line 120 of file MultipassCorrFunc.cpp.
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Definition at line 76 of file MultipassCorrFunc.hpp.
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Definition at line 84 of file MultipassCorrFunc.hpp.
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Definition at line 80 of file MultipassCorrFunc.hpp.
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Definition at line 431 of file MultipassCorrFunc.cpp.
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Definition at line 348 of file MultipassCorrFunc.cpp.
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Definition at line 389 of file MultipassCorrFunc.cpp.
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Definition at line 312 of file MultipassCorrFunc.cpp.
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Definition at line 126 of file MultipassCorrFunc.hpp.
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Definition at line 128 of file MultipassCorrFunc.hpp.
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Definition at line 107 of file MultipassCorrFunc.hpp.
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Definition at line 118 of file MultipassCorrFunc.hpp.
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Definition at line 103 of file MultipassCorrFunc.hpp.
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Definition at line 113 of file MultipassCorrFunc.hpp.
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Definition at line 123 of file MultipassCorrFunc.hpp.
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Definition at line 124 of file MultipassCorrFunc.hpp.
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Definition at line 106 of file MultipassCorrFunc.hpp.
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Definition at line 111 of file MultipassCorrFunc.hpp.
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Definition at line 130 of file MultipassCorrFunc.hpp.
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Definition at line 105 of file MultipassCorrFunc.hpp.
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Definition at line 104 of file MultipassCorrFunc.hpp.
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Definition at line 129 of file MultipassCorrFunc.hpp.
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Definition at line 135 of file MultipassCorrFunc.hpp.
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Definition at line 112 of file MultipassCorrFunc.hpp.
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Definition at line 132 of file MultipassCorrFunc.hpp.
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Definition at line 133 of file MultipassCorrFunc.hpp.
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Definition at line 120 of file MultipassCorrFunc.hpp.
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Definition at line 121 of file MultipassCorrFunc.hpp.
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Definition at line 114 of file MultipassCorrFunc.hpp.
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Definition at line 115 of file MultipassCorrFunc.hpp.
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Definition at line 101 of file MultipassCorrFunc.hpp.
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Definition at line 108 of file MultipassCorrFunc.hpp.
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Definition at line 109 of file MultipassCorrFunc.hpp.