# -*- coding: utf-8 -*-
from vamdctap.caselessdict import CaselessDict
from vamdctap.unitconv import *
from methane.node.MyFunctions import *
RESTRICTABLES = CaselessDict({\
'RadTransWavenumber':'wavenumber',
'RadTransWavelength':('wavenumber',invcm2Angstr),
'RadTransProbabilityA':'einstein',
'RadTransProbabilityLineStrength':'intensity',
'MoleculeChemicalName':checkChemicalName,
'Inchi':'isotopeid__inchi',
'InchiKey':'inchikey',
'MoleculeStoichiometricFormula':checkStoichiometricFormula,
'upper.StateEnergy':'upstateid__position',
'lower.StateEnergy':'lowstateid__position',
'StateEnergy':'lowstateid__position',
'EnvironmentTemperature' : checkEnvironmentTemperature,
})
RETURNABLES = CaselessDict({\
'NodeID':'ICB-CH4',
'XSAMSVersion' : u'1.0',
'SourceID':'Source.sourceid',
'SourceAuthorName':'Source.extractRisVal("AU")',
'SourceCategory':'Source.extractRisVal("TY")',
'SourceName':'Source.extractRisVal("JO")',
'RadTransBroadeningStarkLineshapeParameterName':'log(gamma)',
'RadTransBroadeningStarkLineshapeParameterUnit':'cm3/s',
'RadTransBroadeningStarkRef':'RadTran.gammastark_ref_id',
'RadTransBroadeningVanDerWaalsLineshapeParameter':'RadTran.gammawaals',
'RadTransBroadeningVanDerWaalsLineshapeParameterUnit':'["cm3/s","unitless"]',
'RadTransBroadeningVanDerWaalsLineshapeName':'lorentzian',
'RadTransBroadeningVanDerWaalsLineshapeParameterName':'["log(gamma)","alpha"]',
'RadTransBroadeningVanDerWaalsRef':'RadTran.waals_ref_id',
'RadTransEffectiveLandeFactor':'RadTran.landeff',
'RadTransEffectiveLandeFactorUnit':'unitless',
'RadTransEffectiveLandeFactorRef':'RadTran.lande_ref_id',
}
RESTRICTABLES = {\
'AtomSymbol':'species__name',
'AtomNuclearCharge':'species__atomic',
'AtomStateEnergy':'upstate__energy',
'RadTransWavelength':'vacwave',
'RadTransWavenumber':'vavenum',
'RadTransProbabilityLog10WeightedOscillatorStrength':'loggf',
'AtomIonCharge':'species__ion'
}
from vamdctap.caselessdict import CaselessDict
RESTRICTABLES = CaselessDict(RESTRICTABLES)
RETURNABLES = CaselessDict(RETURNABLES)
RETURNABLES = CaselessDict({\
'NodeID':'GSMA-SMPO',
'SourceID':'Source.SourceID',
'SourceAuthorName':'Source.authorlist()',
'SourceCategory':'Source.SourceCategory',
'SourcePageBegin':'Source.SourcePageBegin',
'SourcePageEnd':'Source.SourcePageEnd',
'SourceName':'Source.SourceName',
'SourceTitle':'Source.SourceTitle',
'SourceURI':'Source.SourceURI',
'SourceVolume':'Source.SourceVolume',
'SourceYear':'Source.SourceYear',
###########################################################################
'MethodID': 'Method.id',
'MethodCategory': 'Method.category',
'MethodDescription': 'Method.description',
'FunctionID': 'Function.id',
'FunctionName': 'Function.name',
'FunctionComputerLanguage': 'Function.clang',
'FunctionExpression': 'Function.expr',
'FunctionDescription': 'Function.descr',
'FunctionYName': 'Function.yname',
'FunctionYUnits': 'Function.yunits',
'FunctionYDescription': 'Function.ydescr',
'FunctionArgumentName': 'FunctionArgument.name',
'FunctionArgumentUnits': 'FunctionArgument.units',
'FunctionArgumentDescription': 'FunctionArgument.descr',
'FunctionArgumentLowerLimit': 'FunctionArgument.low',
'FunctionArgumentUpperLimit': 'FunctionArgument.up',
'FunctionParameterName': 'FunctionParameter.name',
'FunctionParameterUnits': 'FunctionParameter.units',
'FunctionParameterDescription': 'FunctionParameter.descr',
'EnvironmentID': 'Environment.id',
'EnvironmentTemperature': 'Environment.temperature',
'EnvironmentTemperatureUnit': 'K',
'EnvironmentTotalPressure': 'Environment.pressure',
'EnvironmentTotalPressureUnit': 'atm',
'EnvironmentSpeciesName': 'EnvSpecies.name',
'EnvironmentSpeciesMoleFraction': 'EnvSpecies.fraction',
#'EnvironmentSpeciesRef': 'NONE',
###########################################################################
'RadTransWavenumber':'RadTran.wn',
'RadTransWavenumberUnit':'1/cm',
'RadTransWavenumberRef':'RadTran.ref_wn',
'RadTransWavenumberComment':'',
'RadTransWavenumberMethod':'',
'RadTransWavenumberAccuracy':'RadTran.dwn',
'RadTransWavenumberAccuracyType':'statistical',
'RadTransWavenumberAccuracyRelative':'1',
'RadTransWavenumberAccuracyStatisticalRelative':'RadTran.dwn',
'RadTransEnergy':'RadTran.elow',
'RadTransEnergyUnit':'1/cm',
'RadTransEnergyRef':'RadTran.ref_e',
'RadTransEnergyComment':'Lower state energy',
'RadTransProbabilityLineStrength':'RadTran.s',
'RadTransProbabilityLineStrengthUnit':'1/cm2/atm',
'RadTransProbabilityLineStrengthRef':'RadTran.ref_s',
'RadTransProbabilityLineStrengthMethod':'',
'RadTransProbabilityLineStrengthAccuracy':'RadTran.dint',
'RadTransProbabilityLineStrengthAccuracyType':'statistical',
'RadTransProbabilityLineStrengthAccuracyRelative':'1',
'RadTransProbabilityLineStrengthAccuracyStatisticalRelative':'RadTran.dint',
'RadTransProbabilityA':'RadTran.ae',
'RadTransProbabilityAUnit':'1/s',
#'RadTransBroadeningPressureLineshapeParameterName':'SelfBroadening',
#'RadTransBroadeningPressureLineshapeParameter':'RadTran.hwhms',
#'RadTransBroadeningPressureLineshapeParameterUnit':'1/cm',
#'RadTransBroadeningPressureLineshapeParameterRef':'',
#'RadTransBroadeningPressureLineshapeParameterComment':'',
#'RadTransBroadeningPressureLineshapeParameterMethod':'',
'RadTransFrequency':'',
'RadTransFrequencyUnit':'',
'RadTransFrequencyRef':'',
'RadTransFrequencyComment':'',
'RadTransFinalStateRef':'RadTran.getStateRefUp()',
'RadTransInitialStateRef':'RadTran.getStateRefLow()',
'RadTransID':'RadTran.getTranId()',
#######################################################################
'MoleculeChemicalName':'Ozone',
'MoleculeStoichiometricFormula':'O3',
'MoleculeOrdinaryStructuralFormula':'Molecule.formula',
'MoleculeSpeciesID':'Molecule.nnn',
'MoleculeInChI':'Molecule.inchi',
'MoleculeInChIKey':'Molecule.inchikey',
'MoleculeStateID':'MoleculeState.id',
'MoleculeStateEnergy':'MoleculeState.energy',
'MoleculeStateEnergyOrigin':'Zero-point energy',
'MoleculeStateEnergyUnit':'1/cm',
'MoleculeStateEnergyRef':'',
'MoleculeStateEnergyComment':'',
'MoleculeStateEnergyMethod':'',
#'MoleculeStateEnergyAccuracy':'0.01',
'MoleculeMolecularWeight':'Molecule.mass',
'MoleculeMolecularWeightUnit':'au',
'MoleculeMolecularWeightRef':'Molecule.ref_mass',
'MoleculePartitionFunctionT':'Molecule.pft',
'MoleculePartitionFunction':'Molecule.pfv',
'MoleculeIonCharge':'0',
'MoleculeQnCase':'nltcs',
'MoleculeQNElecStateLabel':'X',
'MoleculeQNv1':'MoleculeState.v1',
'MoleculeQNv2':'MoleculeState.v2',
'MoleculeQNv3':'MoleculeState.v3',
'MoleculeQNJ':'MoleculeState.j',
'MoleculeQNKa':'MoleculeState.ka',
'MoleculeQNKc':'MoleculeState.kc',
'MoleculeNormalModeID':'NormalMode.id',
'MoleculeNormalModePointGroupSymmetry':'NormalMode.sy',
'MoleculeNormalModeHarmonicFrequency':'NormalMode.hf',
'MoleculeNormalModeHarmonicFrequencyUnit':'1/cm',
'MoleculeNormalModeIntensity':''
})
# -*- coding: utf-8 -*-
from vamdctap.caselessdict import CaselessDict
RESTRICTABLES = CaselessDict({\
'AtomIonCharge' : 'charge',
'AtomSymbol' : 'element__sym',
'AtomNuclearCharge' : 'element__z',
#'AtomStateEnergy' : 'Levels.energy'
})
RETURNABLES = CaselessDict({\
'AtomIonCharge' : 'AtomState.charge',
'AtomNuclearCharge' : 'AtomState.element.z',
'AtomSymbol' : 'AtomState.element.sym',
'AtomMassNumber' : 'AtomState.element.mass',
#'AtomStateEnergy' : 'Levels.energy',
#'AtomStateDescription' : 'Levels.label'
})
RETURNABLES=CaselessDict({\
'NodeID': 'HIT', # unique identifier for the HITRAN node
'SourceID': 'Source.sourceid',
'SourceAuthorName': 'Source.authors',
'SourceTitle': 'Source.title',
# NB my Refs model has pages, not page_begin and page_end:
'SourcePageBegin': 'Refs.pages',
'SourceVolume': 'Source.volume',
'SourceYear': 'Source.year',
'SourceName': 'Source.journal', # closest we can get to the journal name
'SourceCategory': 'Source.type',
'SourcePageBegin': 'Source.page_start',
'SourcePageEnd': 'Source.page_end',
'MethodID': 'Method.id',
'MethodCategory': 'Method.category',
'MethodDescription': 'Method.category',
'RadTransComments': '',
'RadTransMethodRef': 'EXP',
'RadTransFinalStateRef': 'RadTran.finalstateref',
'RadTransInitialStateRef': 'RadTran.initialstateref',
'RadTransWavenumber': 'RadTran.nu',
'RadTransWavenumberUnit': '1/cm',
'RadTransWavenumberRef': 'RadTran.nu_ref',
'RadTransWavenumberAccuracy': 'RadTran.nu_err',
'RadTransProbabilityA': 'RadTran.a',
'RadTransProbabilityAUnit': '1/s',
'RadTransProbabilityARef': 'RadTran.a_ref',
'RadTransProbabilityAAccuracy': 'RadTran.a_err',
'RadTransProbabilityMultipoleValue': 'RadTran.multipole',
# XXX test
'RadTransMolecularBroadeningXML': 'RadTran.broadening_xml',
'MoleculeChemicalName': 'Molecule.chemical_names',
'MoleculeOrdinaryStructuralFormula': 'Molecule.molec_name',
'MoleculeStoichiometricFormula': 'Molecule.stoichiometric_formula',
'MoleculeID': 'Molecule.inchikey',
'MoleculeInChI': 'Molecule.inchi',
'MoleculeInChIKey': 'Molecule.inchikey',
# use the Comment field to
'MoleculeComment': 'Molecule.iso_name',
'MoleculeStateID':'MoleculeState.id',
'MoleculeStateMolecularSpeciesID':'MoleculeState.inchikey',
'MoleculeStateEnergyValue':'MoleculeState.energy',
'MoleculeStateEnergyUnit':'1/cm',
'MoleculeStateEnergyOrigin':'Zero-point energy',
'MoleculeStateCharacTotalStatisticalWeight':'MoleculeState.g',
'MoleculeStateQuantumNumbers': 'MoleculeState.parsed_qns',
'MoleculeQnStateID': 'MolQN.stateid',
'MoleculeQnCase': 'MolQN.case', # e.g. 'dcs', 'ltcs', ...
'MoleculeQnLabel': 'MolQN.label', # e.g. 'J', 'asSym', ...
'MoleculeQnValue': 'MolQN.value',
'MoleculeQnAttribute': 'MolQN.qn_attr',
'MoleculeQnXML': 'MolQN.xml',
'Inchikey':'inchikey'})