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Overview ¶
Package volume calculates the volume of a molecule in a solvent.
Index ¶
Constants ¶
This section is empty.
Variables ¶
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var Type = "volume"
Type is the type of calculation.
Functions ¶
This section is empty.
Types ¶
type Volume ¶
type Volume struct {
FileIn string `toml:"volume.file_in"`
FileOut string `toml:"volume.file_out"`
FileOutXYZ string `toml:"volume.file_out_xyz"`
CfgStart int `toml:"volume.cfg_start"`
CfgEnd int `toml:"volume.cfg_end"`
CfgSpacing int `toml:"volume.cfg_spacing"`
Bloc []float64 `toml:"volume.bloc"`
Blocs []int `toml:"volume.blocs"` // Blocs around each atom
Atoms []string `toml:"volume.atoms"`
Sigma map[string]float64 `toml:"volume.sigma"`
Dt float64 `toml:"volume.dt"`
// contains filtered or unexported fields
}
Volume 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, ... CfgStart must be lower than CfgEnd. Size of the Bloc and Blocs must be equal to 3.
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