Module: vipster
  1. Class: Angle
  2. Class: Bond
  3. Class: ColVec
  4. Class: DataGrid2D_f
  5. Class: DataGrid3D_f
  6. Class: DataGrid3D_v
  7. Class: DiffVec
  8. Class: Dihedral
  9. Class: Element
  10. Class: Fmt
  11. Class: KPoints
  12. Class: Mat
  13. Class: Molecule
  14. Class: Overlap
  15. Variable: Parameters
  16. Variable: PeriodicTable
  17. Module: Plugins
  18. Variable: Presets
  19. Class: Properties
  20. Class: Step
  21. Class: Vec
  22. Function: readFile
  23. Function: writeFile
  24. Function: writeString

Module: vipster

Members:

Class: Angle

Members:

Property: at1

Property: at2

Property: at3

Class: Bond

Members:

Property: at1

Property: at2

Property: diff

Property: dist

Property: type

Class: ColVec

Class: DataGrid2D_f

Members:

Class: Extent2D

Class: Extent3D

Property: cell

Property: extent

Property: name

Property: origin

Property: shape

Property: size

Class: DataGrid3D_f

Members:

Class: Extent2D

Class: Extent3D

Property: cell

Property: extent

Property: name

Property: origin

Property: shape

Property: size

Class: DataGrid3D_v

Members:

Class: Extent2D

Class: Extent3D

Property: cell

Property: extent

Property: name

Property: origin

Property: shape

Property: size

Class: DiffVec

Class: Dihedral

Members:

Property: at1

Property: at2

Property: at3

Property: at4

Class: Element

Members:

Property: CPNL

Property: CPPP

Property: PWPP

Property: Z

Property: bondcut

Property: col

Property: covr

Property: m

Property: vdwr

Class: Fmt

Members:

Crystal

Alat

Angstrom

Bohr

Members:

Instance: Alat

Members:

Crystal

Alat

Angstrom

Bohr

Instance: Angstrom

Members:

Crystal

Alat

Angstrom

Bohr

Instance: Bohr

Members:

Crystal

Alat

Angstrom

Bohr

Instance: Crystal

Members:

Crystal

Alat

Angstrom

Bohr

Property: name

name(self: handle) -> str

Class: KPoints

Members:

Class: Discrete

Members:

Class: Point

Members:
Property: pos
Property: weight

Class: Points

Members:
Function: append
append(self: vipster.KPoints.Discrete.Points, x: vipster.KPoints.Discrete.Point) -> None

Add an item to the end of the list
Function: clear
clear(self: vipster.KPoints.Discrete.Points) -> None

Clear the contents
Function: extend
extend(*args, **kwargs)
Overloaded function.

1. extend(self: vipster.KPoints.Discrete.Points, L: vipster.KPoints.Discrete.Points) -> None

Extend the list by appending all the items in the given list

2. extend(self: vipster.KPoints.Discrete.Points, L: Iterable) -> None

Extend the list by appending all the items in the given list
Function: insert
insert(self: vipster.KPoints.Discrete.Points, i: int, x: vipster.KPoints.Discrete.Point) -> None

Insert an item at a given position.
Function: pop
pop(*args, **kwargs)
Overloaded function.

1. pop(self: vipster.KPoints.Discrete.Points) -> vipster.KPoints.Discrete.Point

Remove and return the last item

2. pop(self: vipster.KPoints.Discrete.Points, i: int) -> vipster.KPoints.Discrete.Point

Remove and return the item at index ``i``

Class: Properties

Members:

none

crystal

band

contour
Members:
Instance: band
Members:

none

crystal

band

contour
Instance: contour
Members:

none

crystal

band

contour
Instance: crystal
Members:

none

crystal

band

contour
Property: name
name(self: handle) -> str
Instance: none
Members:

none

crystal

band

contour

Property: kpoints

Property: properties

Class: Fmt

Members:

Gamma

MPG

Discrete

Members:

Instance: Discrete

Members:

Gamma

MPG

Discrete

Instance: Gamma

Members:

Gamma

MPG

Discrete

Instance: MPG

Members:

Gamma

MPG

Discrete

Property: name

name(self: handle) -> str

Class: MPG

Members:

Property: sx

Property: sy

Property: sz

Property: x

Property: y

Property: z

Property: active

Property: discrete

Property: mpg

Class: Mat

Members:

Function: determinant

determinant(self: vipster.Mat) -> float

Function: inverse

inverse(self: vipster.Mat) -> vipster.Mat

Function: transpose

transpose(self: vipster.Mat) -> vipster.Mat

Class: Molecule

Members:

Property: kpoints

Property: name

Function: newStep

newStep(*args, **kwargs)
Overloaded function.

1. newStep(self: vipster.Molecule) -> None

2. newStep(self: vipster.Molecule, step: vipster.Step) -> vipster.Step

Property: nstep

Property: pte

Class: Overlap

Members:

Property: at1

Property: at2

Property: periodic

Variable: Parameters

Variable: PeriodicTable

Module: Plugins

Members:

<class 'vipster.__Plugin'>: cpi

<class 'vipster.__Plugin'>: cube

<class 'vipster.__Plugin'>: dmp

<class 'vipster.__Plugin'>: json

<class 'vipster.__Plugin'>: lmp

<class 'vipster.__Plugin'>: orca

<class 'vipster.__Plugin'>: pos

<class 'vipster.__Plugin'>: pwi

<class 'vipster.__Plugin'>: pwo

<class 'vipster.__Plugin'>: xsf

<class 'vipster.__Plugin'>: xyz

Variable: Presets

Class: Properties

Members:

Class: Flag

Members:

FixX

FixY

FixZ

Hidden

Members:

Instance: FixX

Members:

FixX

FixY

FixZ

Hidden

Instance: FixY

Members:

FixX

FixY

FixZ

Hidden

Instance: FixZ

Members:

FixX

FixY

FixZ

Hidden

Instance: Hidden

Members:

FixX

FixY

FixZ

Hidden

Property: name

name(self: handle) -> str

Property: charge

Property: flags

Property: forces

Class: Step

Members:

Class: Atom

Members:

Property: coord

Property: name

Property: properties

Function: asFmt

asFmt(self: vipster.Step, fmt: vipster.Fmt) -> Vipster::StepMutable<Vipster::detail::Formatter<Vipster::detail::AtomList> >

Property: comment

Function: delAtom

delAtom(self: vipster.Step, i: int) -> None

Function: enableCell

enableCell(self: vipster.Step, val: bool) -> None

Property: fmt

Function: getBonds

getBonds(self: vipster.Step, update: bool = True) -> vipster.__BondVector__

Function: getCellDim

getCellDim(self: vipster.Step, arg0: vipster.Fmt) -> float

Function: getCellVec

getCellVec(self: vipster.Step) -> vipster.Mat

Function: getCenter

getCenter(self: vipster.Step, fmt: vipster.Fmt, com: bool) -> vipster.Vec

Function: getCom

getCom(*args, **kwargs)
Overloaded function.

1. getCom(self: vipster.Step) -> vipster.Vec

2. getCom(self: vipster.Step, fmt: vipster.Fmt) -> vipster.Vec

Function: getOverlaps

getOverlaps(self: vipster.Step) -> vipster.__OverlapVector__

Function: getPTE

getPTE(self: vipster.Step) -> vipster.__PeriodicTable

Function: getTopology

getTopology(self: vipster.Step, angles: bool = True, dihedrals: bool = True, impropers: bool = True) -> Tuple[vipster.__AngleVector__, vipster.__DihedralVector__, vipster.__DihedralVector__]

Function: getTypes

getTypes(self: vipster.Step) -> vipster.__StrVector

Property: hasCell

Function: modAlign

modAlign(self: vipster.Step, step_dir: int, target_dir: int) -> None

Function: modCrop

modCrop(self: vipster.Step) -> None

Function: modMirror

modMirror(self: vipster.Step, axis1: vipster.Vec, axis1: vipster.Vec, shift: vipster.Vec = Vec[0.0, 0.0, 0.0]) -> None

Function: modMultiply

modMultiply(self: vipster.Step, x: int, y: int, z: int) -> None

Function: modReshape

modReshape(self: vipster.Step, newMat: vipster.Mat, newCdm: float, cdmFmt: vipster.Fmt) -> None

Function: modRotate

modRotate(self: vipster.Step, angle: float, axis: vipster.Vec, shift: vipster.Vec = Vec[0.0, 0.0, 0.0]) -> None

Function: modShift

modShift(self: vipster.Step, shift: vipster.Vec, factor: float = 1.0) -> None

Function: modWrap

modWrap(self: vipster.Step) -> None

Property: nat

Function: newAtom

newAtom(*args, **kwargs)
Overloaded function.

1. newAtom(self: vipster.Step, name: str = '', coord: vipster.Vec = Vec[0.0, 0.0, 0.0], properties: vipster.Properties = <vipster.Properties object at 0x7fb4b1ba34b0>) -> None

2. newAtom(self: vipster.Step, at: vipster.Step.Atom) -> None

3. newAtom(self: vipster.Step, at: Vipster::detail::Formatter<Vipster::detail::AtomList>::AtomView<false>) -> None

4. newAtom(self: vipster.Step, at: Vipster::detail::Selection<Vipster::detail::AtomList>::AtomView<false>) -> None

5. newAtom(self: vipster.Step, at: Vipster::detail::Selection<Vipster::detail::Formatter<Vipster::detail::AtomList> >::AtomView<false>) -> None

Function: newAtoms

newAtoms(*args, **kwargs)
Overloaded function.

1. newAtoms(self: vipster.Step, i: int) -> None

2. newAtoms(self: vipster.Step, step: vipster.Step) -> None

3. newAtoms(self: vipster.Step, step: Vipster::StepMutable<Vipster::detail::Formatter<Vipster::detail::AtomList> >) -> None

4. newAtoms(self: vipster.Step, step: Vipster::StepMutable<Vipster::detail::Selection<Vipster::detail::AtomList> >) -> None

5. newAtoms(self: vipster.Step, step: Vipster::StepMutable<Vipster::detail::Selection<Vipster::detail::Formatter<Vipster::detail::AtomList> > >) -> None

Property: ntyp

Function: select

select(self: vipster.Step, selection: str) -> Vipster::StepMutable<Vipster::detail::Selection<Vipster::detail::AtomList> >

Function: setBonds

setBonds(self: vipster.Step, overlap_only: bool = False) -> None

Function: setCellDim

setCellDim(self: vipster.Step, cdm: float, fmt: vipster.Fmt, scale: bool = False) -> None

Function: setCellVec

setCellVec(self: vipster.Step, vec: vipster.Mat, scale: bool = False) -> None

Function: setFmt

setFmt(self: vipster.Step, fmt: vipster.Fmt, scale: bool = True) -> None

Class: Vec

Members:

Function: cross

cross(self: vipster.Vec, arg0: vipster.Vec) -> vipster.Vec

Function: dot

dot(self: vipster.Vec, arg0: vipster.Vec) -> float

Function: len

len(self: vipster.Vec) -> float

Function: readFile

readFile(*args, **kwargs)
Overloaded function.

1. readFile(filename: str) -> Tuple[vipster.Molecule, Optional[Vipster::Parameter], List[vipster.__BaseData]]

2. readFile(filename: str, format: Vipster::Plugin) -> Tuple[vipster.Molecule, Optional[Vipster::Parameter], List[vipster.__BaseData]]

Function: writeFile

writeFile(filename: str, format: Vipster::Plugin, molecule: vipster.Molecule, index: Optional[int] = None, param: Optional[Vipster::Parameter] = None, config: Optional[Vipster::Preset] = None) -> bool

Function: writeString

writeString(format: Vipster::Plugin, molecule: vipster.Molecule, index: Optional[int] = None, param: Optional[Vipster::Parameter] = None, config: Optional[Vipster::Preset] = None) -> str