schrodinger.application.matsci.gsas.GSASIIlattice module¶
# Third-party code. No Schrodinger Copyright.
GSASIIlattice: Unit cells¶
Perform lattice-related computations
Note that G is the reciprocal lattice tensor, and g is its inverse, G = g^{-1}, where
g = \left( \begin{matrix} a^2 & a b\cos gamma & a c\cos\beta \\ a b\cos\gamma & b^2 & b c cos\alpha \\ a c\cos\beta & b c \cos\alpha & c^2 \end{matrix}\right)
The “A tensor” terms are defined as A = (\begin{matrix} G_{11} & G_{22} & G_{33} & 2G_{12} & 2G_{13} & 2G_{23}\end{matrix}) and A can be used in this fashion: d^* = sqrt {A_1 h^2 + A_2 k^2 + A_3 l^2 + A_4 hk + A_5 hl + A_6 kl}, where d is the d-spacing, and d^* is the reciprocal lattice spacing, Q = 2 \pi d^* = 2 \pi / d
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schrodinger.application.matsci.gsas.GSASIIlattice.
sind
(x)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
asind
(x)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
tand
(x)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
atand
(x)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
atan2d
(y, x)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
cosd
(x)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
acosd
(x)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
rdsq2d
(x, p)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
sec2HMS
(sec)¶ Convert time in sec to H:M:S string
Parameters: sec – time in seconds Returns: H:M:S string (to nearest 100th second)
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schrodinger.application.matsci.gsas.GSASIIlattice.
rotdMat
(angle, axis=0)¶ Prepare rotation matrix for angle in degrees about axis(=0,1,2)
Parameters: - angle – angle in degrees
- axis – axis (0,1,2 = x,y,z) about which for the rotation
Returns: rotation matrix - 3x3 numpy array
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schrodinger.application.matsci.gsas.GSASIIlattice.
rotdMat4
(angle, axis=0)¶ Prepare rotation matrix for angle in degrees about axis(=0,1,2) with scaling for OpenGL
Parameters: - angle – angle in degrees
- axis – axis (0,1,2 = x,y,z) about which for the rotation
Returns: rotation matrix - 4x4 numpy array (last row/column for openGL scaling)
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schrodinger.application.matsci.gsas.GSASIIlattice.
fillgmat
(cell)¶ Compute lattice metric tensor from unit cell constants
Parameters: cell – tuple with a,b,c,alpha, beta, gamma (degrees) Returns: 3x3 numpy array
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schrodinger.application.matsci.gsas.GSASIIlattice.
cell2Gmat
(cell)¶ Compute real and reciprocal lattice metric tensor from unit cell constants
Parameters: cell – tuple with a,b,c,alpha, beta, gamma (degrees) Returns: reciprocal (G) & real (g) metric tensors (list of two numpy 3x3 arrays)
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schrodinger.application.matsci.gsas.GSASIIlattice.
A2Gmat
(A, inverse=True)¶ Fill real & reciprocal metric tensor (G) from A.
Parameters: - A – reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]
- inverse (bool) – if True return both G and g; else just G
Returns: reciprocal (G) & real (g) metric tensors (list of two numpy 3x3 arrays)
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schrodinger.application.matsci.gsas.GSASIIlattice.
Gmat2A
(G)¶ Extract A from reciprocal metric tensor (G)
Parameters: G – reciprocal maetric tensor (3x3 numpy array Returns: A = [G11,G22,G33,2*G12,2*G13,2*G23]
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schrodinger.application.matsci.gsas.GSASIIlattice.
cell2A
(cell)¶ Obtain A = [G11,G22,G33,2*G12,2*G13,2*G23] from lattice parameters
Parameters: cell – [a,b,c,alpha,beta,gamma] (degrees) Returns: G reciprocal metric tensor as 3x3 numpy array
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schrodinger.application.matsci.gsas.GSASIIlattice.
A2cell
(A)¶ Compute unit cell constants from A
Parameters: A – [G11,G22,G33,2*G12,2*G13,2*G23] G - reciprocal metric tensor Returns: a,b,c,alpha, beta, gamma (degrees) - lattice parameters
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schrodinger.application.matsci.gsas.GSASIIlattice.
Gmat2cell
(g)¶ Compute real/reciprocal lattice parameters from real/reciprocal metric tensor (g/G) The math works the same either way.
Parameters: (or G) (g) – real (or reciprocal) metric tensor 3x3 array Returns: a,b,c,alpha, beta, gamma (degrees) (or a*,b*,c*,alpha*,beta*,gamma* degrees)
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schrodinger.application.matsci.gsas.GSASIIlattice.
invcell2Gmat
(invcell)¶ - Compute real and reciprocal lattice metric tensor from reciprocal
- unit cell constants
Parameters: invcell – [a*,b*,c*,alpha*, beta*, gamma*] (degrees) Returns: reciprocal (G) & real (g) metric tensors (list of two 3x3 arrays)
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schrodinger.application.matsci.gsas.GSASIIlattice.
cellDijFill
(pfx, phfx, SGData, parmDict)¶ Returns the filled-out reciprocal cell (A) terms from the parameter dictionaries corrected for Dij.
Parameters: - pfx (str) – parameter prefix (“n::”, where n is a phase number)
- SGdata (dict) – a symmetry object
- parmDict (dict) – a dictionary of parameters
Returns: A,sigA where each is a list of six terms with the A terms
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schrodinger.application.matsci.gsas.GSASIIlattice.
prodMGMT
(G, Mat)¶ Transform metric tensor by matrix
Parameters: - G – array metric tensor
- Mat – array transformation matrix
Returns: array new metric tensor
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schrodinger.application.matsci.gsas.GSASIIlattice.
TransformCell
(cell, Trans)¶ Transform lattice parameters by matrix
Parameters: - cell – list a,b,c,alpha,beta,gamma,(volume)
- Trans – array transformation matrix
Returns: array transformed a,b,c,alpha,beta,gamma,volume
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schrodinger.application.matsci.gsas.GSASIIlattice.
TransformXYZ
(XYZ, Trans, Vec)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
TransformU6
(U6, Trans)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
ExpandCell
(Atoms, atCodes, cx, Trans)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
TransformPhase
(oldPhase, newPhase, Trans, Uvec, Vvec, ifMag)¶ Transform atoms from oldPhase to newPhase M’ is inv(M) does X’ = M(X-U)+V transformation for coordinates and U’ = MUM/det(M) for anisotropic thermal parameters
Parameters: - oldPhase – dict G2 phase info for old phase
- newPhase – dict G2 phase info for new phase; with new cell & space group atoms are from oldPhase & will be transformed
- Trans – lattice transformation matrix M
- Uvec – array parent coordinates transformation vector U
- Vvec – array child coordinate transformation vector V
- ifMag – bool True if convert to magnetic phase; if True all nonmagnetic atoms will be removed
Returns: newPhase dict modified G2 phase info
Returns: atCodes list atom transformation codes
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schrodinger.application.matsci.gsas.GSASIIlattice.
FindNonstandard
(controls, Phase)¶ Find nonstandard setting of magnetic cell that aligns with parent nuclear cell
Parameters: - controls – list unit cell indexing controls
- Phase – dict new magnetic phase data (NB:not G2 phase construction); modified here
Returns: None
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schrodinger.application.matsci.gsas.GSASIIlattice.
makeBilbaoPhase
(result, uvec, trans, ifMag=False)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
FillUnitCell
(Phase)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
GetUnique
(Phase, atCodes)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rVsq
(A)¶ Compute the square of the reciprocal lattice volume (1/V**2) from A’
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rV
(A)¶ Compute the reciprocal lattice volume (V*) from A
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_V
(A)¶ Compute the real lattice volume (V) from A
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schrodinger.application.matsci.gsas.GSASIIlattice.
A2invcell
(A)¶ Compute reciprocal unit cell constants from A returns tuple with a*,b*,c*,alpha*, beta*, gamma* (degrees)
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schrodinger.application.matsci.gsas.GSASIIlattice.
Gmat2AB
(G)¶ Computes orthogonalization matrix from reciprocal metric tensor G
Returns: tuple of two 3x3 numpy arrays (A,B) - A for crystal to Cartesian transformations (A*x = np.inner(A,x) = X)
- B (= inverse of A) for Cartesian to crystal transformation (B*X = np.inner(B,X) = x)
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schrodinger.application.matsci.gsas.GSASIIlattice.
cell2AB
(cell)¶ Computes orthogonalization matrix from unit cell constants
Parameters: cell (tuple) – a,b,c, alpha, beta, gamma (degrees) Returns: tuple of two 3x3 numpy arrays (A,B) A for crystal to Cartesian transformations A*x = np.inner(A,x) = X B (= inverse of A) for Cartesian to crystal transformation B*X = np.inner(B,X) = x
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schrodinger.application.matsci.gsas.GSASIIlattice.
HKL2SpAng
(H, cell, SGData)¶ Computes spherical coords for hkls; view along 001
Parameters: - H (array) – arrays of hkl
- cell (tuple) – a,b,c, alpha, beta, gamma (degrees)
- SGData (dict) – space group dictionary
Returns: arrays of r,phi,psi (radius,inclination,azimuth) about 001
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schrodinger.application.matsci.gsas.GSASIIlattice.
U6toUij
(U6)¶ Fill matrix (Uij) from U6 = [U11,U22,U33,U12,U13,U23] NB: there is a non numpy version in GSASIIspc: U2Uij
Parameters: U6 (list) – 6 terms of u11,u22,… Returns: Uij - numpy [3][3] array of uij
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schrodinger.application.matsci.gsas.GSASIIlattice.
UijtoU6
(U)¶ Fill vector [U11,U22,U33,U12,U13,U23] from Uij NB: there is a non numpy version in GSASIIspc: Uij2U
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schrodinger.application.matsci.gsas.GSASIIlattice.
betaij2Uij
(betaij, G)¶ Convert beta-ij to Uij tensors
:param beta-ij - numpy array [beta-ij] :param G: reciprocal metric tensor :returns: Uij: numpy array [Uij]
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schrodinger.application.matsci.gsas.GSASIIlattice.
Uij2betaij
(Uij, G)¶ Convert Uij to beta-ij tensors – stub for eventual completion
Parameters: - Uij – numpy array [Uij]
- G – reciprocal metric tensor
Returns: beta-ij - numpy array [beta-ij]
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schrodinger.application.matsci.gsas.GSASIIlattice.
cell2GS
(cell)¶ returns Uij to betaij conversion matrix
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schrodinger.application.matsci.gsas.GSASIIlattice.
Uij2Ueqv
(Uij, GS, Amat)¶ returns 1/3 trace of diagonalized U matrix
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schrodinger.application.matsci.gsas.GSASIIlattice.
CosAngle
(U, V, G)¶ calculate cos of angle between U & V in generalized coordinates defined by metric tensor G
Parameters: - U – 3-vectors assume numpy arrays, can be multiple reflections as (N,3) array
- V – 3-vectors assume numpy arrays, only as (3) vector
- G – metric tensor for U & V defined space assume numpy array
Returns: cos(phi)
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schrodinger.application.matsci.gsas.GSASIIlattice.
CosSinAngle
(U, V, G)¶ calculate sin & cos of angle between U & V in generalized coordinates defined by metric tensor G
Parameters: - U – 3-vectors assume numpy arrays
- V – 3-vectors assume numpy arrays
- G – metric tensor for U & V defined space assume numpy array
Returns: cos(phi) & sin(phi)
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schrodinger.application.matsci.gsas.GSASIIlattice.
criticalEllipse
(prob)¶ Calculate critical values for probability ellipsoids from probability
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schrodinger.application.matsci.gsas.GSASIIlattice.
CellBlock
(nCells)¶ Generate block of unit cells n*n*n on a side; [0,0,0] centered, n = 2*nCells+1 currently only works for nCells = 0 or 1 (not >1)
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schrodinger.application.matsci.gsas.GSASIIlattice.
CellAbsorption
(ElList, Volume)¶ Compute unit cell absorption
Parameters: - ElList (dict) – dictionary of element contents including mu and number of atoms be cell
- Volume (float) – unit cell volume
Returns: mu-total/Volume
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schrodinger.application.matsci.gsas.GSASIIlattice.
combinations
(items, n)¶ take n distinct items, order matters
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schrodinger.application.matsci.gsas.GSASIIlattice.
uniqueCombinations
(items, n)¶ take n distinct items, order is irrelevant
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schrodinger.application.matsci.gsas.GSASIIlattice.
selections
(items, n)¶ take n (not necessarily distinct) items, order matters
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schrodinger.application.matsci.gsas.GSASIIlattice.
permutations
(items)¶ take all items, order matters
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schrodinger.application.matsci.gsas.GSASIIlattice.
Pos2dsp
(Inst, pos)¶ convert powder pattern position (2-theta or TOF, musec) to d-spacing
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schrodinger.application.matsci.gsas.GSASIIlattice.
TOF2dsp
(Inst, Pos)¶ convert powder pattern TOF, musec to d-spacing by successive approximation Pos can be numpy array
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schrodinger.application.matsci.gsas.GSASIIlattice.
Dsp2pos
(Inst, dsp)¶ convert d-spacing to powder pattern position (2-theta or TOF, musec)
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schrodinger.application.matsci.gsas.GSASIIlattice.
getPeakPos
(dataType, parmdict, dsp)¶ convert d-spacing to powder pattern position (2-theta or TOF, musec)
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rDsq
(H, A)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rDsq2
(H, G)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rDsqSS
(H, A, vec)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rDsqZ
(H, A, Z, tth, lam)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rDsqZSS
(H, A, vec, Z, tth, lam)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rDsqT
(H, A, Z, tof, difC)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
calc_rDsqTSS
(H, A, vec, Z, tof, difC)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
PlaneIntercepts
(Amat, H, phase, stack)¶ find unit cell intercepts for a stack of hkl planes
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schrodinger.application.matsci.gsas.GSASIIlattice.
MaxIndex
(dmin, A)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
transposeHKLF
(transMat, Super, refList)¶ Apply transformation matrix to hkl(m) param: transmat: 3x3 or 4x4 array param: Super: 0 or 1 for extra index param: refList list of h,k,l,…. return: newRefs transformed list of h’,k’,l’,,, return: badRefs list of noninteger h’,k’,l’…
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schrodinger.application.matsci.gsas.GSASIIlattice.
sortHKLd
(HKLd, ifreverse, ifdup, ifSS=False)¶ sort reflection list on d-spacing; can sort in either order
Parameters: - HKLd – a list of [h,k,l,d,…];
- ifreverse – True for largest d first
- ifdup – True if duplicate d-spacings allowed
Returns: sorted reflection list
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schrodinger.application.matsci.gsas.GSASIIlattice.
SwapIndx
(Axis, H)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
Rh2Hx
(Rh)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
Hx2Rh
(Hx)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
CentCheck
(Cent, H)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
GetBraviasNum
(center, system)¶ Determine the Bravais lattice number, as used in GenHBravais
Parameters: - center – one of: ‘P’, ‘C’, ‘I’, ‘F’, ‘R’ (see SGLatt from GSASIIspc.SpcGroup)
- system – one of ‘cubic’, ‘hexagonal’, ‘tetragonal’, ‘orthorhombic’, ‘trigonal’ (for R) ‘monoclinic’, ‘triclinic’ (see SGSys from GSASIIspc.SpcGroup)
Returns: a number between 0 and 13 or throws a ValueError exception if the combination of center, system is not found (i.e. non-standard)
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schrodinger.application.matsci.gsas.GSASIIlattice.
GenHBravais
(dmin, Bravais, A)¶ Generate the positionally unique powder diffraction reflections
Parameters: - dmin – minimum d-spacing in A
- Bravais –
lattice type (see GetBraviasNum). Bravais is one of:
- 0 F cubic
- 1 I cubic
- 2 P cubic
- 3 R hexagonal (trigonal not rhombohedral)
- 4 P hexagonal
- 5 I tetragonal
- 6 P tetragonal
- 7 F orthorhombic
- 8 I orthorhombic
- 9 A orthorhombic
- 10 B orthorhombic
- 11 C orthorhombic
- 12 P orthorhombic
- 13 I monoclinic
- 14 C monoclinic
- 15 P monoclinic
- 16 P triclinic
- A – reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]
Returns: HKL unique d list of [h,k,l,d,-1] sorted with largest d first
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schrodinger.application.matsci.gsas.GSASIIlattice.
getHKLmax
(dmin, SGData, A)¶ finds maximum allowed hkl for given A within dmin
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schrodinger.application.matsci.gsas.GSASIIlattice.
GenHLaue
(dmin, SGData, A)¶ Generate the crystallographically unique powder diffraction reflections for a lattice and Bravais type
Parameters: - dmin – minimum d-spacing
- SGData –
space group dictionary with at least
- ’SGLaue’: Laue group symbol: one of ‘-1’,‘2/m’,’mmm’,‘4/m’,‘6/m’,‘4/mmm’,‘6/mmm’, ‘3m1’, ‘31m’, ‘3’, ‘3R’, ‘3mR’, ‘m3’, ‘m3m’
- ’SGLatt’: lattice centering: one of ‘P’,’A’,’B’,’C’,’I’,’F’
- ’SGUniq’: code for unique monoclinic axis one of ‘a’,’b’,’c’ (only if ‘SGLaue’ is ‘2/m’) otherwise an empty string
- A – reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]
Returns: HKL = list of [h,k,l,d] sorted with largest d first and is unique part of reciprocal space ignoring anomalous dispersion
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schrodinger.application.matsci.gsas.GSASIIlattice.
GenPfHKLs
(nMax, SGData, A)¶ Generate the unique pole figure reflections for a lattice and Bravais type. Min d-spacing=1.0A & no more than nMax returned
Parameters: - nMax – maximum number of hkls returned
- SGData –
space group dictionary with at least
- ’SGLaue’: Laue group symbol: one of ‘-1’,‘2/m’,’mmm’,‘4/m’,‘6/m’,‘4/mmm’,‘6/mmm’, ‘3m1’, ‘31m’, ‘3’, ‘3R’, ‘3mR’, ‘m3’, ‘m3m’
- ’SGLatt’: lattice centering: one of ‘P’,’A’,’B’,’C’,’I’,’F’
- ’SGUniq’: code for unique monoclinic axis one of ‘a’,’b’,’c’ (only if ‘SGLaue’ is ‘2/m’) otherwise an empty string
- A – reciprocal metric tensor elements as [G11,G22,G33,2*G12,2*G13,2*G23]
Returns: HKL = list of ‘h k l’ strings sorted with largest d first; no duplicate zones
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schrodinger.application.matsci.gsas.GSASIIlattice.
GenSSHLaue
(dmin, SGData, SSGData, Vec, maxH, A)¶ needs a doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
LaueUnique2
(SGData, refList)¶ Impose Laue symmetry on hkl
Parameters: - SGData – space group data from ‘P ‘+Laue
- HKLF – np.array([[h,k,l,…]]) reflection set to be converted
Returns: HKLF new reflection array with imposed Laue symmetry
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schrodinger.application.matsci.gsas.GSASIIlattice.
LaueUnique
(Laue, HKLF)¶ Impose Laue symmetry on hkl
Parameters: - Laue (str) –
Laue symbol, as below
centrosymmetric Laue groups:
['-1','2/m','112/m','2/m11','mmm','-42m','-4m2','4/mmm','-3', '-31m','-3m1','6/m','6/mmm','m3','m3m']
noncentrosymmetric Laue groups:
['1','2','211','112','m','m11','11m','222','mm2','m2m','2mm', '4','-4','422','4mm','3','312','321','31m','3m1','6','-6', '622','6mm','-62m','-6m2','23','432','-43m']
- HKLF – np.array([[h,k,l,…]]) reflection set to be converted
Returns: HKLF new reflection array with imposed Laue symmetry
- Laue (str) –
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schrodinger.application.matsci.gsas.GSASIIlattice.
OdfChk
(SGLaue, L, M)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
GenSHCoeff
(SGLaue, SamSym, L, IfLMN=True)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
CrsAng
(H, cell, SGData)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
SamAng
(Tth, Gangls, Sangl, IFCoup)¶ Compute sample orientation angles vs laboratory coord. system
Parameters: - Tth – Signed theta
- Gangls – Sample goniometer angles phi,chi,omega,azmuth
- Sangl – Sample angle zeros om-0, chi-0, phi-0
- IFCoup – True if omega & 2-theta coupled in CW scan
Returns: psi,gam: Sample odf angles dPSdA,dGMdA: Angle zero derivatives
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schrodinger.application.matsci.gsas.GSASIIlattice.
Lnorm
(L)¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
GetKcl
(L, N, SGLaue, phi, beta)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
GetKsl
(L, M, SamSym, psi, gam)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
GetKclKsl
(L, N, SGLaue, psi, phi, beta)¶ - This is used for spherical harmonics description of preferred orientation;
- cylindrical symmetry only (M=0) and no sample angle derivatives returned
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schrodinger.application.matsci.gsas.GSASIIlattice.
Glnh
(Start, SHCoef, psi, gam, SamSym)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
Flnh
(Start, SHCoef, phi, beta, SGData)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
polfcal
(ODFln, SamSym, psi, gam)¶ Perform a pole figure computation. Note that the the number of gam values must either be 1 or must match psi. Updated for numpy 1.8.0
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schrodinger.application.matsci.gsas.GSASIIlattice.
invpolfcal
(ODFln, SGData, phi, beta)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
textureIndex
(SHCoef)¶ needs doc string
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schrodinger.application.matsci.gsas.GSASIIlattice.
selftestlist
= []¶ Defines a list of self-tests
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schrodinger.application.matsci.gsas.GSASIIlattice.
TestData
()¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
test0
()¶
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schrodinger.application.matsci.gsas.GSASIIlattice.
test1
()¶ test cell2A and A2Gmat
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schrodinger.application.matsci.gsas.GSASIIlattice.
test2
()¶ test Gmat2A, A2cell, A2Gmat, Gmat2cell
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schrodinger.application.matsci.gsas.GSASIIlattice.
test3
()¶ test invcell2Gmat
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schrodinger.application.matsci.gsas.GSASIIlattice.
test4
()¶ test calc_rVsq, calc_rV, calc_V
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schrodinger.application.matsci.gsas.GSASIIlattice.
test5
()¶ test A2invcell
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schrodinger.application.matsci.gsas.GSASIIlattice.
test6
()¶ test cell2AB
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schrodinger.application.matsci.gsas.GSASIIlattice.
test7
()¶ test GetBraviasNum(…) and GenHBravais(…)
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schrodinger.application.matsci.gsas.GSASIIlattice.
test8
()¶ test GenHLaue
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schrodinger.application.matsci.gsas.GSASIIlattice.
test9
()¶ test GenHLaue