Documentation
¶
Index ¶
Constants ¶
const ( TrajUnIni = "Traj object uninitialized to read" ReadError = "Error reading frame" UnableToOpen = "Unable to open file" SecurityCheckFailed = "FailedSecurityCheck" WrongFormat = "Wrong format in the DCD file or frame" NotEnoughSpace = "Not enough space in passed blocks" EOF = "EOF" )
Variables ¶
This section is empty.
Functions ¶
This section is empty.
Types ¶
type DCDObj ¶
type DCDObj struct {
// contains filtered or unexported fields
}
Container for an Charmm/NAMD binary trajectory file.
func (*DCDObj) Len ¶
Len returns the number of atoms per frame in the XtcObj. XtcObj must be initialized. 0 means an uninitialized object.
func (*DCDObj) Next ¶
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 (*DCDObj) NextConc ¶
NextConc takes a slice of bools and reads as many frames as elements the list has form the trajectory. The frames are discarted if the corresponding elemetn of the slice is false. The function returns a slice of channels through each of each of which a *matrix.DenseMatrix will be transmited
type DCDWObj ¶ added in v0.6.0
type DCDWObj struct {
// contains filtered or unexported fields
}
Container for an Charmm/NAMD binary trajectory file. opened for writing
type Error ¶
type Error struct {
// contains filtered or unexported fields
}
Error is the general structure for DCD trajectory errors. It fullfills chem.Error and chem.TrajError
Source Files