MDStressLab++
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BoxConfiguration.h
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1/*
2 * Material.h
3 *
4 * Created on: Nov 4, 2019
5 * Author: Nikhil
6 */
7
8#ifndef ATOMISTICSYSTEM_H_
9#define ATOMISTICSYSTEM_H_
10
11#include "typedef.h"
12#include "Configuration.h"
13
34public:
39
44
53 BoxConfiguration(int numberOfParticles, int referenceAndFinal);
54
55
61 Configuration* getConfiguration(double padding) const;
62
97 void read(std::string configFileName,int referenceAndFinal);
98
158 void readLMP(const std::string&,const ConfigType& configType);
159
160
167 void readLMP(const std::string& currentConfigFileName,
168 const std::string& referenceConfigFileName);
169
195 void lmpParser(std::ifstream&, const ConfigType&);
196
197 virtual ~BoxConfiguration();
198};
199
200#endif /* ATOMISTICSYSTEM_H_ */
Represents a particle configuration including simulation box information.
void readLMP(const std::string &, const ConfigType &configType)
Reads a configuration from an LAMMPS-style dump file.
Vector3i pbc
Periodic boundary conditions. pbc=(1,0,1) implies periodicity along the and -directions.
void read(std::string configFileName, int referenceAndFinal)
A function to read the properties of atoms from a file in a MDStressLab format.
Configuration * getConfiguration(double padding) const
This function returns a padded configuration by adding padding atoms originating due to pbcs.
void lmpParser(std::ifstream &, const ConfigType &)
Parses a LAMMPS dump file to populate configuration data.
Matrix3d box
The current and reference box vectors stored as columns of respective matrices.
Represents atomic configuration data including coordinates, velocities, and species.
int numberOfParticles
Total number of particles in the configuration.
Eigen::Matrix< double, DIM, DIM, Eigen::RowMajor > Matrix3d
Definition typedef.h:56
Eigen::Matrix< int, 1, DIM, Eigen::RowMajor > Vector3i
Definition typedef.h:61
ConfigType
Definition typedef.h:68