amberold

package

v0.6.3 Latest Latest Go to latest Published: Nov 2, 2021 License: LGPL-2.1 Imports: 7 Imported by: 0

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Repository

github.com/rmera/gochem

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Documentation ¶

Index ¶

Constants
type CrdObj
- func New(filename string, ats int, box bool) (*CrdObj, error)
type Error

Constants ¶

View Source

const (
	TrajUnIni           = "Traj object uninitialized to read"
	ReadError           = "Error reading frame"
	UnableToOpen        = "Unable to open file"
	SecurityCheckFailed = "FailedSecurityCheck"
	WrongFormat         = "Wrong format in the trajectory file or frame"
	NotEnoughSpace      = "Not enough space in passed blocks"
	EOF                 = "EOF"
)

Variables ¶

This section is empty.

Functions ¶

This section is empty.

Types ¶

type CrdObj ¶

type CrdObj struct {
	// contains filtered or unexported fields
}

Container for an old-Amber/pDynamo trajectory file.

func New ¶

func New(filename string, ats int, box bool) (*CrdObj, error)

New creates a new Old Amber trajectory object from a file.

func (*CrdObj) Len ¶

func (C *CrdObj) Len() int

Natoms returns the number of atoms per frame in the XtcObj. XtcObj must be initialized. 0 means an uninitialized object.

func (*CrdObj) Next ¶

func (C *CrdObj) Next(keep *v3.Matrix) error

Next Reads the next frame in a DcDObj that has been initialized for read With initread. If keep is true, returns a pointer to matrix.DenseMatrix With the coordinates read, otherwiser, it discards the coordinates and returns nil.

func (*CrdObj) Readable ¶

func (C *CrdObj) Readable() bool

Readable returns true if the object is ready to be read from false otherwise. It doesnt guarantee that there is something to read.

type Error ¶

type Error struct {
	// contains filtered or unexported fields
}

Error is the general structure for Crd trajectory errors. It fullfills chem.Error and chem.TrajError

func (Error) Critical ¶

func (err Error) Critical() bool

func (Error) Decorate ¶

func (E Error) Decorate(deco string) []string

func (Error) Error ¶

func (err Error) Error() string

func (Error) FileName ¶

func (err Error) FileName() string

func (Error) Format ¶

func (err Error) Format() string

Source Files ¶

View all Source files

crd.go

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