OpenMD 3.0
Molecular Dynamics in the Open
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Frequency Fluctuation Correlation Function. More...
#include <FreqFlucCorrFunc.hpp>
Public Member Functions | |
FreqFlucCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2) | |
Public Member Functions inherited from OpenMD::ObjectACF< RealType > | |
ObjectACF (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2) | |
Public Member Functions inherited from OpenMD::AutoCorrFunc< T > | |
AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2) | |
Public Member Functions inherited from OpenMD::TimeCorrFunc< T > | |
TimeCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2) | |
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) |
Public Member Functions inherited from OpenMD::DynamicProperty | |
void | setOutputName (const std::string &filename) |
const std::string & | getOutputFileName () const |
Additional Inherited Members | |
Protected Member Functions inherited from OpenMD::ObjectACF< RealType > | |
virtual void | computeProperty1 (int) |
virtual int | computeProperty1 (int, Molecule *) |
virtual int | computeProperty1 (int, Bond *) |
virtual RealType | calcCorrVal (int, int) |
virtual void | computeProperty2 (int) |
virtual int | computeProperty2 (int, Molecule *) |
virtual int | computeProperty2 (int, StuntDouble *) |
virtual int | computeProperty2 (int, Bond *) |
Protected Member Functions inherited from OpenMD::TimeCorrFunc< T > | |
virtual void | preCorrelate () |
virtual void | correlation () |
virtual void | postCorrelate () |
virtual void | computeFrame (int frame) |
virtual void | correlateFrames (int frame1, int frame2, int timeBin) |
virtual void | writeCorrelate () |
void | writeCorrelate () |
void | writeCorrelate () |
Protected Attributes inherited from OpenMD::TimeCorrFunc< T > | |
RealType | deltaTime_ |
unsigned int | nTimeBins_ |
int | nFrames_ |
std::vector< T > | histogram_ |
std::vector< int > | count_ |
std::vector< RealType > | times_ |
SimInfo * | info_ {nullptr} |
DumpReader * | reader_ |
std::string | dumpFilename_ |
SelectionManager | seleMan1_ |
SelectionManager | seleMan2_ |
Snapshot * | currentSnapshot_ |
std::string | selectionScript1_ |
std::string | selectionScript2_ |
SelectionEvaluator | evaluator1_ |
SelectionEvaluator | evaluator2_ |
bool | uniqueSelections_ |
bool | autoCorrFunc_ |
bool | doSystemProperties_ |
bool | doMolecularProperties_ |
bool | doObjectProperties_ |
bool | doAtomicProperties_ |
bool | doBondProperties_ |
std::string | corrFuncType_ |
std::string | paramString_ |
std::string | labelString_ |
std::vector< std::vector< int > > | sele1ToIndex_ |
std::vector< std::vector< int > > | sele2ToIndex_ |
ProgressBarPtr | progressBar_ |
Protected Attributes inherited from OpenMD::DynamicProperty | |
std::string | outputFilename_ |
Frequency Fluctuation Correlation Function.
See http://dx.doi.org/10.1021/jp010798o
Williams, Loring, and Fayer, J. Phys. Chem. B 2001, 105, 4068-4071 for details
Makes an assumption that the frequency depends on the orientation of the dipole relative to the local Electric Field. Requires a preCorrelate to compute the mean of \( = \langle \mathbf{E} \cdot \mathbf{u} \rangle \)
Definition at line 75 of file FreqFlucCorrFunc.hpp.
OpenMD::FreqFlucCorrFunc::FreqFlucCorrFunc | ( | SimInfo * | info, |
const std::string & | filename, | ||
const std::string & | sele1, | ||
const std::string & | sele2 ) |
Definition at line 60 of file FreqFlucCorrFunc.cpp.