Documentation
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Overview ¶
Package radiusgyration calculates the radius of gyration of a molecule.
Index ¶
Constants ¶
This section is empty.
Variables ¶
var Type = "radius_gyration"
Type is name of the calculation.
Functions ¶
This section is empty.
Types ¶
type RadiusGyration ¶
type RadiusGyration struct {
FileIn string `toml:"radius_gyration.file_in"`
FileOut string `toml:"radius_gyration.file_out"`
CfgStart int `toml:"radius_gyration.cfg_start"`
CfgEnd int `toml:"radius_gyration.cfg_end"`
AtomStart int `toml:"radius_gyration.atom_start"`
AtomEnd int `toml:"radius_gyration.atom_end"`
Masses map[string]float64 `toml:"radius_gyration.masses"`
Dt float64 `toml:"radius_gyration.dt"`
// contains filtered or unexported fields
}
RadiusGyration 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. AtomStart must be lower than AtomEnd. Same for CfgStart and CfgEnd.
func New ¶
func New(path string) (*RadiusGyration, error)
New returns an instance of the RadiusGyration structure. It reads and parses the configuration file given in argument. The file must be a TOML file.
func (*RadiusGyration) Start ¶
func (r *RadiusGyration) 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