OpenMD 3.0
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
OpenMD::Stats Class Reference

Classes

struct  StatsData
 

Public Types

enum  StatsIndex {
  BEGININDEX = 0 , TIME = BEGININDEX , TOTAL_ENERGY , POTENTIAL_ENERGY ,
  KINETIC_ENERGY , TEMPERATURE , PRESSURE , VOLUME ,
  HULLVOLUME , GYRVOLUME , CONSERVED_QUANTITY , TRANSLATIONAL_KINETIC ,
  ROTATIONAL_KINETIC , ELECTRONIC_KINETIC , LONG_RANGE_POTENTIAL , VANDERWAALS_POTENTIAL ,
  ELECTROSTATIC_POTENTIAL , METALLIC_POTENTIAL , METALLIC_EMBEDDING , METALLIC_PAIR ,
  HYDROGENBONDING_POTENTIAL , RECIPROCAL_POTENTIAL , SURFACE_POTENTIAL , SHORT_RANGE_POTENTIAL ,
  BOND_POTENTIAL , BEND_POTENTIAL , DIHEDRAL_POTENTIAL , INVERSION_POTENTIAL ,
  RAW_POTENTIAL , RESTRAINT_POTENTIAL , EXCLUDED_POTENTIAL , PRESSURE_TENSOR ,
  VIRIAL_TENSOR , SYSTEM_DIPOLE , SYSTEM_QUADRUPOLE , TAGGED_PAIR_DISTANCE ,
  SHADOWH , HELFANDMOMENT , HEATFLUX , ELECTRONIC_TEMPERATURE ,
  COM , COM_VELOCITY , ANGULAR_MOMENTUM , POTENTIAL_SELECTION ,
  NET_CHARGE , CHARGE_MOMENTUM , CURRENT_DENSITY , ENDINDEX
}
 
using StatsBitSet = std::bitset<ENDINDEX - BEGININDEX>
 
using StatsMapType = std::map<std::string, StatsIndex>
 

Public Member Functions

 Stats (SimInfo *info)
 
void parseStatFileFormat (const std::string &format)
 
int getPrecision ()
 
void collectStats ()
 
std::string getStatsReport ()
 
StatsBitSet getStatsMask ()
 
StatsMapType getStatsMap ()
 
void setStatsMask (StatsBitSet mask)
 
string getTitle (int index)
 
string getUnits (int index)
 
string getDataType (int index)
 
int getIntData (int index)
 
RealType getRealData (int index)
 
Vector3d getVectorData (int index)
 
potVec getPotVecData (int index)
 
Mat3x3d getMatrixData (int index)
 
std::vector< RealType > getArrayData (int index)
 
int getIntAverage (int index)
 
RealType getRealAverage (int index)
 
Vector3d getVectorAverage (int index)
 
potVec getPotVecAverage (int index)
 
Mat3x3d getMatrixAverage (int index)
 
std::vector< RealType > getArrayAverage (int index)
 
int getIntError (int index)
 
RealType getRealError (int index)
 
Vector3d getVectorError (int index)
 
potVec getPotVecError (int index)
 
Mat3x3d getMatrixError (int index)
 
std::vector< RealType > getArrayError (int index)
 

Detailed Description

Definition at line 59 of file Stats.hpp.

Member Typedef Documentation

◆ StatsBitSet

using OpenMD::Stats::StatsBitSet = std::bitset<ENDINDEX - BEGININDEX>

Definition at line 120 of file Stats.hpp.

◆ StatsMapType

using OpenMD::Stats::StatsMapType = std::map<std::string, StatsIndex>

Definition at line 121 of file Stats.hpp.

Member Enumeration Documentation

◆ StatsIndex

enum OpenMD::Stats::StatsIndex

Definition at line 61 of file Stats.hpp.

Constructor & Destructor Documentation

◆ Stats()

OpenMD::Stats::Stats ( SimInfo * info)

Definition at line 55 of file Stats.cpp.

◆ ~Stats()

OpenMD::Stats::~Stats ( )
virtual

Definition at line 62 of file Stats.cpp.

Member Function Documentation

◆ collectStats()

void OpenMD::Stats::collectStats ( )

Definition at line 546 of file Stats.cpp.

◆ getArrayAverage()

std::vector< RealType > OpenMD::Stats::getArrayAverage ( int index)

Definition at line 832 of file Stats.cpp.

◆ getArrayData()

std::vector< RealType > OpenMD::Stats::getArrayData ( int index)

Definition at line 787 of file Stats.cpp.

◆ getArrayError()

std::vector< RealType > OpenMD::Stats::getArrayError ( int index)

Definition at line 879 of file Stats.cpp.

◆ getDataType()

std::string OpenMD::Stats::getDataType ( int index)

Definition at line 541 of file Stats.cpp.

◆ getIntAverage()

int OpenMD::Stats::getIntAverage ( int index)

Definition at line 799 of file Stats.cpp.

◆ getIntData()

int OpenMD::Stats::getIntData ( int index)

Definition at line 754 of file Stats.cpp.

◆ getIntError()

int OpenMD::Stats::getIntError ( int index)

Definition at line 844 of file Stats.cpp.

◆ getMatrixAverage()

Mat3x3d OpenMD::Stats::getMatrixAverage ( int index)

Definition at line 825 of file Stats.cpp.

◆ getMatrixData()

Mat3x3d OpenMD::Stats::getMatrixData ( int index)

Definition at line 780 of file Stats.cpp.

◆ getMatrixError()

Mat3x3d OpenMD::Stats::getMatrixError ( int index)

Definition at line 872 of file Stats.cpp.

◆ getPotVecAverage()

potVec OpenMD::Stats::getPotVecAverage ( int index)

Definition at line 818 of file Stats.cpp.

◆ getPotVecData()

potVec OpenMD::Stats::getPotVecData ( int index)

Definition at line 773 of file Stats.cpp.

◆ getPotVecError()

potVec OpenMD::Stats::getPotVecError ( int index)

Definition at line 865 of file Stats.cpp.

◆ getPrecision()

int OpenMD::Stats::getPrecision ( )

Definition at line 504 of file Stats.cpp.

◆ getRealAverage()

RealType OpenMD::Stats::getRealAverage ( int index)

Definition at line 805 of file Stats.cpp.

◆ getRealData()

RealType OpenMD::Stats::getRealData ( int index)

Definition at line 760 of file Stats.cpp.

◆ getRealError()

RealType OpenMD::Stats::getRealError ( int index)

Definition at line 851 of file Stats.cpp.

◆ getStatsMap()

Stats::StatsMapType OpenMD::Stats::getStatsMap ( )

Definition at line 892 of file Stats.cpp.

◆ getStatsMask()

Stats::StatsBitSet OpenMD::Stats::getStatsMask ( )

Definition at line 891 of file Stats.cpp.

◆ getStatsReport()

std::string OpenMD::Stats::getStatsReport ( )

Definition at line 895 of file Stats.cpp.

◆ getTitle()

std::string OpenMD::Stats::getTitle ( int index)

Definition at line 531 of file Stats.cpp.

◆ getUnits()

std::string OpenMD::Stats::getUnits ( int index)

Definition at line 536 of file Stats.cpp.

◆ getVectorAverage()

Vector3d OpenMD::Stats::getVectorAverage ( int index)

Definition at line 811 of file Stats.cpp.

◆ getVectorData()

Vector3d OpenMD::Stats::getVectorData ( int index)

Definition at line 766 of file Stats.cpp.

◆ getVectorError()

Vector3d OpenMD::Stats::getVectorError ( int index)

Definition at line 858 of file Stats.cpp.

◆ parseStatFileFormat()

void OpenMD::Stats::parseStatFileFormat ( const std::string & format)

Definition at line 510 of file Stats.cpp.

◆ setStatsMask()

void OpenMD::Stats::setStatsMask ( Stats::StatsBitSet mask)

Definition at line 893 of file Stats.cpp.


The documentation for this class was generated from the following files: