OpenMD 3.1
Molecular Dynamics in the Open
|
Public Member Functions | |
ChargeField (SimInfo *info, const std::string &filename, const std::string &sele1, RealType voxelSize) | |
virtual RealType | getValue (StuntDouble *sd) |
Public Member Functions inherited from OpenMD::Field< RealType > | |
Field (SimInfo *info, const std::string &filename, const std::string &sele, RealType voxelSize) | |
virtual void | process () |
virtual void | processFrame (int frame) |
virtual void | postProcess () |
virtual void | writeField () |
virtual std::string | writeValue (RealType v) |
std::string | writeValue (RealType v) |
std::string | writeValue (Vector3d v) |
virtual void | writeVisualizationScript () |
Public Member Functions inherited from OpenMD::StaticAnalyser | |
StaticAnalyser (SimInfo *info, const std::string &filename, unsigned int nbins) | |
void | setOutputName (const std::string &filename) |
const std::string & | getOutputFileName () const |
void | setStep (int step) |
int | getStep () const |
const std::string & | getAnalysisType () const |
void | setAnalysisType (const std::string &type) |
void | setParameterString (const std::string ¶ms) |
Additional Inherited Members | |
Protected Member Functions inherited from OpenMD::Field< RealType > | |
RealType | getDensity (RealType dist, RealType sigma, RealType rcut) |
Protected Member Functions inherited from OpenMD::StaticAnalyser | |
virtual void | writeOutput () |
Protected Attributes inherited from OpenMD::Field< RealType > | |
Snapshot * | snap_ |
int | nProcessed_ |
string | selectionScript_ |
SelectionManager | seleMan_ |
SelectionEvaluator | evaluator_ |
bool | usePeriodicBoundaryConditions_ |
RealType | rcut_ |
RealType | reffective_ |
RealType | voxelSize_ |
Vector3i | nBins_ |
std::vector< std::vector< std::vector< RealType > > > | dens_ |
std::vector< std::vector< std::vector< RealType > > > | field_ |
Protected Attributes inherited from OpenMD::StaticAnalyser | |
SimInfo * | info_ {nullptr} |
std::string | dumpFilename_ |
int | step_ |
unsigned int | nBins_ |
std::string | outputFilename_ |
std::string | analysisType_ |
std::string | paramString_ |
std::vector< OutputData > | data_ |
std::vector< AtomType * > | outputTypes_ |
OpenMD::ChargeField::ChargeField | ( | SimInfo * | info, |
const std::string & | filename, | ||
const std::string & | sele1, | ||
RealType | voxelSize ) |
|
virtual |
Implements OpenMD::Field< RealType >.