gr

package

v1.0.4 Latest Latest Go to latest Published: Mar 27, 2020 License: MIT Imports: 12 Imported by: 0

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Repository

github.com/ortiye/molsolvent

Documentation ¶

Overview ¶

Package gr calculates the radial distribution function and its integral.

Constants ¶

This section is empty.

Variables ¶

View Source

var Type = "gr"

Type is the type of calculation.

Functions ¶

This section is empty.

Types ¶

type GR ¶

type GR struct {
	FileIn  string `toml:"gr.file_in"`
	FileOut string `toml:"gr.file_out"`

	CfgStart int `toml:"gr.cfg_start"`
	CfgEnd   int `toml:"gr.cfg_end"`

	Atoms map[string][]string `toml:"gr.atoms"`

	RMax float64 `toml:"gr.rmax"`
	Dr   float64 `toml:"gr.dr"`
	// contains filtered or unexported fields
}

GR 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, the size of the box, the average size of the box, ... CfgStart must be lower than CfgEnd.

func New ¶

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

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

func (*GR) Start ¶

func (g *GR) Start() error

Start performs the calculation. It is a thread blocking method. This calculation will use all the threads available.

type XYZ ¶

type XYZ map[string][][3]float64

XYZ is a type that represents the coordinates for each atom.

Source Files ¶

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