nopbc

package

v1.0.0 Latest Latest Go to latest Published: Apr 29, 2023 License: MIT Imports: 10 Imported by: 0

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Repository

github.com/kpotier/molsolvent

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Documentation ¶

Overview ¶

Package nopbc converts a lammps trajectory file where the atoms follow the periodic boundary conditions into a file where the periodic boundary conditions no longer exists.

Constants ¶

This section is empty.

Variables ¶

View Source

var Type = "no_pbc"

Type is name of the calculation.

Functions ¶

This section is empty.

Types ¶

type NoPBC ¶

type NoPBC struct {
	FileIn  string               `toml:"no_pbc.file_in"`
	FileOut string               `toml:"no_pbc.file_out"`
	Size    map[string][]float64 `toml:"no_pbc.size"`
	// contains filtered or unexported fields
}

NoPBC is a structure containing the parameters that can be parsed from a TOML configuration file. This structure can be instanced through the New method. It also contains other unexported informations like the number of atoms, the number of columns.

func New ¶

func New(path string) (*NoPBC, error)

New returns an instance of the NoPBC structure. It reads and parses the configuration file given in argument. The file must be a TOML file.

func (*NoPBC) Start ¶

func (n *NoPBC) Start() error

Start performs the calculation. It is a thread blocking method. This calculation only use one thread.

Source Files ¶

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