lammpstrj

Documentation

Index

• func Conv(c *msd.Conv) error
• type MSD
  • func New(c *msd.MSD) *MSD
  • func (m *MSD) End() error
  • func (m *MSD) GetCfg(c int) ([][3]float64, error)
  • func (m *MSD) Read() error

Functions

func Conv

func Conv(c *msd.Conv) error

Conv converts x y z into xu yu zu from a Lammps Trajectory. See Lammps Documentation for the meaning of xu yu and zu.

Types

type MSD

type MSD struct {
	*msd.MSD
	// contains filtered or unexported fields
}

MSD is a structure specific to a Lammps Trajectory file. It contains the xyz coordinates for the configurations that are in the memory and the position of the xyz coordinates for the configurations that are not in the memory. It also contains the number of columns and the position of the fields xu yu and zu.

func New

func New(c *msd.MSD) *MSD

New returns an instance of the MSD structure for a Lammps Trajectory file.

func (*MSD) End

func (m *MSD) End() error

End closes the file opened.

func (*MSD) GetCfg

func (m *MSD) GetCfg(c int) ([][3]float64, error)

GetCfg returns the positions xu yu and zu for a specified configuration.

func (*MSD) Read

func (m *MSD) Read() error

Read is part of the MSD interface in the msd package. It reads the configurations and put the last ones into memory. It also reads the position of the lines of the configurations that won't be put in memory.