Documentation
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Index ¶
Constants ¶
const ( TrajUnIni = "Traj object uninitialized to read" ReadError = "Error reading frame" UnableToOpen = "Unable to open file" EOF = "EOF" )
Variables ¶
This section is empty.
Functions ¶
This section is empty.
Types ¶
type Error ¶
type Error struct {
// contains filtered or unexported fields
}
Error is an error with xtb trajectories, compatible with goChem
type XTCObj ¶
type XTCObj struct {
// contains filtered or unexported fields
}
XTCObj is a container for an GROMACS XTC binary trajectory file.
func (*XTCObj) Len ¶
Len returns the number of atoms per frame in the XTCObj. XTCObj must be initialized. 0 means an uninitialized object.
func (*XTCObj) Next ¶
Next Reads the next frame in a XTCObj 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 (*XTCObj) 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
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