8#ifndef ATOMISTICSYSTEM_H_
9#define ATOMISTICSYSTEM_H_
110 void read(std::string configFileName,
int referenceAndFinal);
182 void readLMP(
const std::string& currentConfigFileName,
183 const std::string& referenceConfigFileName);
Represents a particle configuration including simulation box information.
void readLMP(const std::string &, const ConfigType &configType)
Reads a configuration from a LAMMPS data 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.
virtual ~BoxConfiguration()
void lmpParser(std::ifstream &, const ConfigType &)
Parses a LAMMPS data file to populate configuration data.
Matrix3d box
The current and reference box vectors stored as columns of respective matrices, and their origins.
Vector3d reference_box_origin
Represents atomic configuration data including coordinates, velocities, species, and masses.
int numberOfParticles
Total number of particles in the configuration.
Eigen::Matrix< double, DIM, DIM, Eigen::RowMajor > Matrix3d
Eigen::Matrix< double, 1, DIM, Eigen::RowMajor > Vector3d
Eigen::Matrix< int, 1, DIM, Eigen::RowMajor > Vector3i
1.9.8