Documentation
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Overview ¶
Package disttwoatoms calculates the distance between two atoms over time.
Index ¶
Constants ¶
This section is empty.
Variables ¶
var Type = "dist_two_atoms"
Type is name of the calculation.
Functions ¶
This section is empty.
Types ¶
type DistTwoAtoms ¶
type DistTwoAtoms struct {
FileIn string `toml:"dist_two_atoms.file_in"`
FileOut string `toml:"dist_two_atoms.file_out"`
CfgStart int `toml:"dist_two_atoms.cfg_start"`
CfgEnd int `toml:"dist_two_atoms.cfg_end"`
Atom1 int `toml:"dist_two_atoms.atom_1"`
Atom2 int `toml:"dist_two_atoms.atom_2"`
Dt float64 `toml:"dist_two_atoms.dt"`
// contains filtered or unexported fields
}
DistTwoAtoms 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, and the number of columns. Atom1 must be lower than Atom2. Same for CfgStart and CfgEnd.
func New ¶
func New(path string) (*DistTwoAtoms, error)
New returns an instance of the DistTwoAtoms structure. It reads and parses the configuration file given in argument. The file must be a TOML file.
func (*DistTwoAtoms) Start ¶
func (d *DistTwoAtoms) Start() error
Start performs the calculation. It is a thread blocking method. It is a very fast calculation. This calculation only use one thread.
Source Files