schrodinger.application.matsci.gsas.GSASIIElem module¶
# Third-party code. No Schrodinger Copyright.
GSASIIElem: functions for element types¶
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schrodinger.application.matsci.gsas.GSASIIElem.
getElSym
(sym)¶
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schrodinger.application.matsci.gsas.GSASIIElem.
GetFormFactorCoeff
(El)¶ Read X-ray form factor coefficients from
atomdata.py
fileParameters: El (str) – element 1-2 character symbol, case irrevelant Returns: FormFactors
: list of form factor dictionariesEach X-ray form factor dictionary is:
Symbol
: 4 character element symbol with valence (e.g. ‘NI+2’)Z
: atomic numberfa
: 4 A coefficientsfb
: 4 B coefficientsfc
: C coefficient
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schrodinger.application.matsci.gsas.GSASIIElem.
GetFFtable
(atomTypes)¶ returns a dictionary of form factor data for atom types found in atomTypes
Parameters: atomTypes (list) – list of atom types Returns: FFtable, dictionary of form factor data; key is atom type
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schrodinger.application.matsci.gsas.GSASIIElem.
GetMFtable
(atomTypes, Landeg)¶ returns a dictionary of magnetic form factor data for atom types found in atomTypes
Parameters: - atomTypes (list) – list of atom types
- Landeg (list) – Lande g factors for atomTypes
Returns: FFtable, dictionary of form factor data; key is atom type
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schrodinger.application.matsci.gsas.GSASIIElem.
GetBLtable
(General)¶ returns a dictionary of neutron scattering length data for atom types & isotopes found in General
Parameters: General (dict) – dictionary of phase info.; includes AtomTypes & Isotopes Returns: BLtable, dictionary of scattering length data; key is atom type
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schrodinger.application.matsci.gsas.GSASIIElem.
getFFvalues
(FFtables, SQ, ifList=False)¶ Needs a doc string
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schrodinger.application.matsci.gsas.GSASIIElem.
getBLvalues
(BLtables, ifList=False)¶ Needs a doc string
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schrodinger.application.matsci.gsas.GSASIIElem.
getMFvalues
(MFtables, SQ, ifList=False)¶ Needs a doc string
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schrodinger.application.matsci.gsas.GSASIIElem.
GetFFC5
(ElSym)¶ Get 5 term form factor and Compton scattering data
Parameters: ElSym – str(1-2 character element symbol with proper case); Return El: dictionary with 5 term form factor & compton coefficients
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schrodinger.application.matsci.gsas.GSASIIElem.
CheckElement
(El)¶ Check if element El is in the periodic table
Parameters: El (str) – One or two letter element symbol, capitaliztion ignored Returns: True if the element is found
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schrodinger.application.matsci.gsas.GSASIIElem.
FixValence
(El)¶ Returns the element symbol, even when a valence is present
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schrodinger.application.matsci.gsas.GSASIIElem.
GetAtomInfo
(El, ifMag=False)¶ reads element information from atmdata.py
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schrodinger.application.matsci.gsas.GSASIIElem.
GetElInfo
(El, inst)¶
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schrodinger.application.matsci.gsas.GSASIIElem.
GetXsectionCoeff
(El)¶ Read atom orbital scattering cross sections for fprime calculations via Cromer-Lieberman algorithm
Parameters: El – 2 character element symbol Returns: Orbs: list of orbitals each a dictionary with detailed orbital information used by FPcalc each dictionary is:
- ‘OrbName’: Orbital name read from file
- ‘IfBe’ 0/2 depending on orbital
- ‘BindEn’: binding energy
- ‘BB’: BindEn/0.02721
- ‘XSectIP’: 5 cross section inflection points
- ‘ElEterm’: energy correction term
- ‘SEdge’: absorption edge for orbital
- ‘Nval’: 10/11 depending on IfBe
- ‘LEner’: 10/11 values of log(energy)
- ‘LXSect’: 10/11 values of log(cross section)
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schrodinger.application.matsci.gsas.GSASIIElem.
GetMagFormFacCoeff
(El)¶ Read magnetic form factor data from atmdata.py
Parameters: El – 2 character element symbol Returns: MagFormFactors: list of all magnetic form factors dictionaries for element El. each dictionary contains:
- ‘Symbol’:Symbol
- ‘Z’:Z
- ‘mfa’: 4 MA coefficients
- ‘nfa’: 4 NA coefficients
- ‘mfb’: 4 MB coefficients
- ‘nfb’: 4 NB coefficients
- ‘mfc’: MC coefficient
- ‘nfc’: NC coefficient
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schrodinger.application.matsci.gsas.GSASIIElem.
ScatFac
(El, SQ)¶ compute value of form factor
Parameters: - El – element dictionary defined in GetFormFactorCoeff
- SQ – (sin-theta/lambda)**2
Returns: real part of form factor
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schrodinger.application.matsci.gsas.GSASIIElem.
MagScatFac
(El, SQ)¶ compute value of form factor
Parameters: - El – element dictionary defined in GetFormFactorCoeff
- SQ – (sin-theta/lambda)**2
- gfac – Lande g factor (normally = 2.0)
Returns: real part of form factor
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schrodinger.application.matsci.gsas.GSASIIElem.
BlenResCW
(Els, BLtables, wave)¶
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schrodinger.application.matsci.gsas.GSASIIElem.
BlenResTOF
(Els, BLtables, wave)¶
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schrodinger.application.matsci.gsas.GSASIIElem.
ComptonFac
(El, SQ)¶ compute Compton scattering factor
Parameters: - El – element dictionary
- SQ – (sin-theta/lambda)**2
Returns: compton scattering factor
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schrodinger.application.matsci.gsas.GSASIIElem.
FPcalc
(Orbs, KEv)¶ Compute real & imaginary resonant X-ray scattering factors
Parameters: - Orbs – list of orbital dictionaries as defined in GetXsectionCoeff
- KEv – x-ray energy in keV
Returns: C: (f’,f”,mu): real, imaginary parts of resonant scattering & atomic absorption coeff.