Index

C

Criterion (class in winak.screening.criterion)

cross() (winak.curvilinear.numeric.MyVector.Vector method)

D

directionCosines() (in module winak.curvilinear.numeric.Rotation)

E

EE (class in winak.screening.energyevaluator) EulerAngle() (in module winak.curvilinear.numeric.Rotation) EulerAngles_LC2WC() (in module winak.curvilinear.numeric.Rotation) EulerAngles_WC2LC() (in module winak.curvilinear.numeric.Rotation)

EulerParameter() (in module winak.curvilinear.numeric.Rotation) evaluate() (winak.screening.criterion.Criterion method) (winak.screening.criterion.GCMetropolis method) (winak.screening.criterion.Metropolis method) examples (module) examples.example1 (module)

G

GCMetropolis (class in winak.screening.criterion) get() (winak.screening.composition.Stoichiometry method) get_energy() (winak.screening.energyevaluator.EE method) (winak.screening.energyevaluator.grandEE method) (winak.screening.energyevaluator.potEE method) getAngle() (winak.curvilinear.numeric.Quaternions.Quaternion method)

getAxis() (winak.curvilinear.numeric.Quaternions.Quaternion method) getRotationMatrix() (winak.curvilinear.numeric.Quaternions.Quaternion method) getTaitBryanZYXAngles() (winak.curvilinear.numeric.Quaternions.Quaternion method) grandEE (class in winak.screening.energyevaluator)

H

has_changed() (winak.screening.composition.Stoichiometry method)

I

InverseDescriptor (class in winak.curvilinear.numeric.Quaternions)

is_vec (winak.curvilinear.numeric.MyVector.Vector attribute)

L

length() (winak.curvilinear.numeric.MyVector.Vector method)

log() (winak.screening.ultimatescreener.UltimateScreener method)

M

make_traj() (winak.screening.composition.Stoichiometry method)

Metropolis (class in winak.screening.criterion)

N

norm() (winak.curvilinear.numeric.Quaternions.Quaternion method) normal() (winak.curvilinear.numeric.MyVector.Vector method)

nxTypecode() (in module winak.curvilinear.numeric)

P

potEE (class in winak.screening.energyevaluator)

print_params() (winak.screening.criterion.Criterion method) (winak.screening.criterion.GCMetropolis method) (winak.screening.criterion.Metropolis method) (winak.screening.energyevaluator.EE method) (winak.screening.energyevaluator.grandEE method) (winak.screening.energyevaluator.potEE method)

Q

q (winak.curvilinear.numeric.Quaternions.Quaternion attribute)

Quaternion (class in winak.curvilinear.numeric.Quaternions)

R

rand_rotation_matrix() (in module winak.curvilinear.numeric.Rotation) regularizedInverse() (in module winak.curvilinear.numeric.Matrix) rigidBodySuperposition() (in module winak.curvilinear.numeric.Rotation)

rotate() (winak.curvilinear.numeric.Quaternions.Quaternion method) rotationFromQuaternion() (in module winak.curvilinear.numeric.Rotation) run() (winak.screening.ultimatescreener.UltimateScreener method)

S

sortkeys() (in module winak.AtomInfo) Stoichiometry (class in winak.screening.composition)

sym2no() (in module winak.AtomInfo)

T

TransposeDescriptor (class in winak.curvilinear.numeric.Quaternions)

U

UltimateScreener (class in winak.screening.ultimatescreener)

V

Vector (class in winak.curvilinear.numeric.MyVector)

W

winak (module) winak.AtomInfo (module) winak.constants (module) winak.curvilinear (module) winak.curvilinear.cICTools (module) winak.curvilinear.numeric (module) winak.curvilinear.numeric.Matrix (module) winak.curvilinear.numeric.MyVector (module) winak.curvilinear.numeric.Quaternions (module)

winak.curvilinear.numeric.Rotation (module) winak.globaloptimization (module) winak.globaloptimization.BetterHopping (built-in class) winak.screening (module) winak.screening.composition (module) winak.screening.criterion (module) winak.screening.energyevaluator (module) winak.screening.ultimatescreener (module)