diff --git a/dataproc/api/models/__pycache__/autoPROC_model.cpython-38.pyc b/dataproc/api/models/__pycache__/autoPROC_model.cpython-38.pyc
index b016e332aa56af352b6cff45ba88ada1a89ed4d6..23cc47250bf22eeee2b75345583bf4c082cd613f 100644
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diff --git a/dataproc/api/models/__pycache__/pipedream_model.cpython-38.pyc b/dataproc/api/models/__pycache__/pipedream_model.cpython-38.pyc
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diff --git a/dataproc/api/models/__pycache__/refinement_model.cpython-38.pyc b/dataproc/api/models/__pycache__/refinement_model.cpython-38.pyc
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diff --git a/dataproc/api/models/__pycache__/report_model.cpython-38.pyc b/dataproc/api/models/__pycache__/report_model.cpython-38.pyc
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diff --git a/dataproc/api/models/autoPROC_model.py b/dataproc/api/models/autoPROC_model.py
index f2427940e2824b116b6e886d939fe4864c067cd8..9169e5d1d0422110d376ce640ac9f2ab8f48e2e0 100644
--- a/dataproc/api/models/autoPROC_model.py
+++ b/dataproc/api/models/autoPROC_model.py
@@ -10,18 +10,10 @@ class autoPROC(StructuredNode):
Defines node properties and relationships
Provides data serializer
"""
-
+
# Properties
uuid=StringProperty(unique_index=True, default=uuid4)
- refinedCell_beta=StringProperty()
- refinedCell_b=StringProperty()
- wavelength=StringProperty()
- refinedCell_a=StringProperty()
- refinedCell_alpha=StringProperty()
- spaceGroup=StringProperty()
- refinedCell_c=StringProperty()
- refinedCell_gamma=StringProperty()
-
+
@property
def serialize(self):
@@ -32,13 +24,5 @@ class autoPROC(StructuredNode):
return {
'autoPROC_node_properties': {
'uuid': self.uuid,
- 'refinedCell_beta': self.refinedCell_beta,
- 'refinedCell_b': self.refinedCell_b,
- 'wavelength': self.wavelength,
- 'refinedCell_a': self.refinedCell_a,
- 'refinedCell_alpha': self.refinedCell_alpha,
- 'spaceGroup': self.spaceGroup,
- 'refinedCell_c': self.refinedCell_c,
- 'refinedCell_gamma': self.refinedCell_gamma,
},
}
\ No newline at end of file
diff --git a/dataproc/api/models/draft.py b/dataproc/api/models/draft.py
new file mode 100644
index 0000000000000000000000000000000000000000..489673a220d1e33b72a9a74fb2299cd9f3477464
--- /dev/null
+++ b/dataproc/api/models/draft.py
@@ -0,0 +1,85 @@
+
+'recordTimeStamp': self.recordTimeStamp,
+'resolutionEllipsoidAxis13': self.resolutionEllipsoidAxis13,
+'resolutionEllipsoidAxis33': self.resolutionEllipsoidAxis33,
+'resolutionEllipsoidAxis23': self.resolutionEllipsoidAxis23,
+'resolutionEllipsoidValue2': self.resolutionEllipsoidValue2,
+'resolutionEllipsoidAxis21': self.resolutionEllipsoidAxis21,
+'resolutionEllipsoidAxis31': self.resolutionEllipsoidAxis31,
+'resolutionEllipsoidAxis22': self.resolutionEllipsoidAxis22,
+'resolutionEllipsoidAxis32': self.resolutionEllipsoidAxis32,
+'resolutionEllipsoidValue3': self.resolutionEllipsoidValue3,
+'resolutionEllipsoidAxis12': self.resolutionEllipsoidAxis12,
+'resolutionEllipsoidValue1': self.resolutionEllipsoidValue1,
+'resolutionEllipsoidAxis11': self.resolutionEllipsoidAxis11,
+'multiplicity': self.multiplicity,
+'resolutionLimitLow': self.resolutionLimitLow,
+'rMeasWithinIPlusIMinus': self.rMeasWithinIPlusIMinus,
+'DanoOverSigDano': self.DanoOverSigDano,
+'completenessSpherical': self.completenessSpherical,
+'nTotalUniqueObservations': self.nTotalUniqueObservations,
+'rMerge': self.rMerge,
+'rPimWithinIPlusIMinus': self.rPimWithinIPlusIMinus,
+'anomalousCompletenessEllipsoidal': self.anomalousCompletenessEllipsoidal,
+'nTotalObservations': self.nTotalObservations,
+'completenessEllipsoidal': self.completenessEllipsoidal,
+'anomalousCompleteness': self.anomalousCompleteness,
+'anomalousMultiplicity': self.anomalousMultiplicity,
+'resolutionLimitHigh': self.resolutionLimitHigh,
+'completeness': self.completeness,
+'ccHalf': self.ccHalf,
+'rPimAllIPlusIMinus': self.rPimAllIPlusIMinus,
+'meanIOverSigI': self.meanIOverSigI,
+'anomalousCompletenessSpherical': self.anomalousCompletenessSpherical,
+'ccAnomalous': self.ccAnomalous,
+'rMeasAllIPlusIMinus': self.rMeasAllIPlusIMinus,
+'nTotalObservations': self.nTotalObservations,
+'completenessEllipsoidal': self.completenessEllipsoidal,
+'anomalousMultiplicity': self.anomalousMultiplicity,
+'anomalousCompleteness': self.anomalousCompleteness,
+'resolutionLimitHigh': self.resolutionLimitHigh,
+'completeness': self.completeness,
+'ccHalf': self.ccHalf,
+'rPimAllIPlusIMinus': self.rPimAllIPlusIMinus,
+'meanIOverSigI': self.meanIOverSigI,
+'ccAnomalous': self.ccAnomalous,
+'anomalousCompletenessSpherical': self.anomalousCompletenessSpherical,
+'rMeasAllIPlusIMinus': self.rMeasAllIPlusIMinus,
+'resolutionLimitLow': self.resolutionLimitLow,
+'multiplicity': self.multiplicity,
+'rMeasWithinIPlusIMinus': self.rMeasWithinIPlusIMinus,
+'DanoOverSigDano': self.DanoOverSigDano,
+'completenessSpherical': self.completenessSpherical,
+'nTotalUniqueObservations': self.nTotalUniqueObservations,
+'rMerge': self.rMerge,
+'rPimWithinIPlusIMinus': self.rPimWithinIPlusIMinus,
+'anomalousCompletenessEllipsoidal': self.anomalousCompletenessEllipsoidal,
+'DanoOverSigDano': self.DanoOverSigDano,
+'completenessSpherical': self.completenessSpherical,
+'rMerge': self.rMerge,
+'nTotalUniqueObservations': self.nTotalUniqueObservations,
+'rPimWithinIPlusIMinus': self.rPimWithinIPlusIMinus,
+'anomalousCompletenessEllipsoidal': self.anomalousCompletenessEllipsoidal,
+'multiplicity': self.multiplicity,
+'resolutionLimitLow': self.resolutionLimitLow,
+'rMeasWithinIPlusIMinus': self.rMeasWithinIPlusIMinus,
+'ccHalf': self.ccHalf,
+'rPimAllIPlusIMinus': self.rPimAllIPlusIMinus,
+'meanIOverSigI': self.meanIOverSigI,
+'anomalousCompletenessSpherical': self.anomalousCompletenessSpherical,
+'ccAnomalous': self.ccAnomalous,
+'rMeasAllIPlusIMinus': self.rMeasAllIPlusIMinus,
+'nTotalObservations': self.nTotalObservations,
+'completenessEllipsoidal': self.completenessEllipsoidal,
+'anomalousCompleteness': self.anomalousCompleteness,
+'anomalousMultiplicity': self.anomalousMultiplicity,
+'resolutionLimitHigh': self.resolutionLimitHigh,
+'completeness': self.completeness,
+'refinedCell_beta': self.refinedCell_beta,
+'refinedCell_b': self.refinedCell_b,
+'wavelength': self.wavelength,
+'refinedCell_a': self.refinedCell_a,
+'refinedCell_alpha': self.refinedCell_alpha,
+'spaceGroup': self.spaceGroup,
+'refinedCell_c': self.refinedCell_c,
+'refinedCell_gamma': self.refinedCell_gamma,
\ No newline at end of file
diff --git a/dataproc/api/models/ligand_model.py b/dataproc/api/models/ligand_model.py
index 1986193fa94713f9ef4f707cfd104b18aef95f3d..5ee43461e0b8163b787ac23ce81d4223c7758ac3 100644
--- a/dataproc/api/models/ligand_model.py
+++ b/dataproc/api/models/ligand_model.py
@@ -16,33 +16,6 @@ class Ligand(StructuredNode):
# Properties
uuid=StringProperty(unique_index=True, default=uuid4)
- id=StringProperty()
- ligandomin=StringProperty()
- mogulzbond=StringProperty()
- ligandbmin=StringProperty()
- mogulring=StringProperty()
- moguldihe=StringProperty()
- ligandbavg=StringProperty()
- mogulangl=StringProperty()
- mogulbond=StringProperty()
- ligandbmax=StringProperty()
- ligandid=StringProperty()
- ligandomax=StringProperty()
- ligandcc=StringProperty()
- mogulzangl=StringProperty()
- molprobitypercentile=StringProperty()
- ramaoutlierpercent=StringProperty()
- cbetadeviations=StringProperty()
- ramafavoredpercent=IntegerProperty()
- poorrotamers=IntegerProperty()
- rmsbonds=IntegerProperty()
- rmsangles=IntegerProperty()
- clashpercentile=StringProperty()
- poorrotamerspercent=IntegerProperty()
- clashscore=IntegerProperty()
- ramafavored=StringProperty()
- molprobityscore=IntegerProperty()
- ramaoutlier=StringProperty()
# Relationships
associated=RelationshipTo(Dataset, 'ASSOCIATED')
@@ -58,32 +31,5 @@ class Ligand(StructuredNode):
'ligand_node_properties': {
'uuid': self.uuid,
- 'id': self.id,
- 'ligandomin': self.ligandomin,
- 'mogulzbond': self.mogulzbond,
- 'ligandbmin': self.ligandbmin,
- 'mogulring': self.mogulring,
- 'moguldihe': self.moguldihe,
- 'ligandbavg': self.ligandbavg,
- 'mogulangl': self.mogulangl,
- 'mogulbond': self.mogulangl,
- 'ligandbmax': self.ligandbmax,
- 'ligandid': self.ligandid,
- 'ligandomax': self.ligandomax,
- 'ligandcc': self.ligandcc,
- 'mogulzangl': self.mogulzangl,
- 'molprobitypercentile': self.molprobitypercentile,
- 'ramaoutlierpercent': self.ramaoutlierpercent,
- 'cbetadeviations': self.cbetadeviations,
- 'ramafavoredpercent': self.ramafavoredpercent,
- 'poorrotamers': self.poorrotamers,
- 'rmsbonds': self.rmsbonds,
- 'rmsangles': self.rmsangles,
- 'clashpercentile': self.clashpercentile,
- 'poorrotamerspercent': self.poorrotamerspercent,
- 'clashscore': self.clashscore,
- 'ramafavored': self.ramafavored,
- 'molprobityscore': self.molprobityscore,
- 'ramaoutlier': self.ramaoutlier,
}
},
diff --git a/dataproc/api/models/pipedream_model.py b/dataproc/api/models/pipedream_model.py
index fe49269b9c3d870b229ad91febd801a3d62f0d17..edf4510c208c1c3843ed9bdc6da02e795758d891 100644
--- a/dataproc/api/models/pipedream_model.py
+++ b/dataproc/api/models/pipedream_model.py
@@ -12,13 +12,13 @@ class GPhLPipedream(StructuredNode):
"""
# Properties
- command=StringProperty()
- jsonversion=StringProperty()
- runby=StringProperty()
- runfrom=StringProperty()
+ command=StringProperty(max_length=500)
+ jsonversion=StringProperty(max_length=500)
+ runby=StringProperty(max_length=500)
+ runfrom=StringProperty(max_length=500)
jobid=StringProperty(unique_index=True, default=uuid4)
- output=StringProperty()
- version=StringProperty()
+ output=StringProperty(max_length=500)
+ version=StringProperty(max_length=500)
@property
def serialize(self):
@@ -33,7 +33,7 @@ class GPhLPipedream(StructuredNode):
'jsonversion': self.jsonversion,
'runby': self.runby,
'runfrom': self.runfrom,
- 'jobid': self.uuid,
+ 'jobid': self.jobid,
'output': self.output,
'version': self.version,
},
diff --git a/dataproc/api/models/refinement_model.py b/dataproc/api/models/refinement_model.py
index 6d0715c62c6702009f5c077025ddacb00b1f7bc5..b9a38fe2a4c83c4fcad99fb925e6f8d1296c5876 100644
--- a/dataproc/api/models/refinement_model.py
+++ b/dataproc/api/models/refinement_model.py
@@ -13,17 +13,6 @@ class Refinement(StructuredNode):
# Properties
uuid=StringProperty(unique_index=True, default=uuid4)
- WilsonB=StringProperty()
- Rfree=IntegerProperty()
- MeanB=StringProperty()
- type=StringProperty()
- step=StringProperty()
- RMSbonds=IntegerProperty()
- RMSangles=IntegerProperty()
- R=IntegerProperty()
- WatersPresent=StringProperty()
- selectedmodel=StringProperty()
- refinementprotocol=StringProperty()
@property
def serialize(self):
@@ -34,17 +23,6 @@ class Refinement(StructuredNode):
return {
'postrefinement_node_properties': {
'uuid': self.uuid,
- 'WilsonB': self.WilsonB,
- 'Rfree': self.Rfree,
- 'MeanB': self.MeanB,
- 'type': self.type,
- 'step': self.step,
- 'RMSbonds': self.RMSbonds,
- 'RMSangles': self.RMSangles,
- 'R': self.R,
- 'WatersPresent': self.WatersPresent,
- 'selectedmodel': self.selectedmodel,
- 'refinementprotocol': self.refinementprotocol,
},
}
diff --git a/dataproc/api/models/report_model.py b/dataproc/api/models/report_model.py
index 2c9b1e1424dd2c190d9f4037746cb4c4f99c699d..b530f3e29bd33314176295aaebe198fc6e86a9ba 100644
--- a/dataproc/api/models/report_model.py
+++ b/dataproc/api/models/report_model.py
@@ -11,15 +11,115 @@ from api.models.summaryhtml_model import SummaryHtml
class Report(StructuredNode):
- """
+ '''
Defines node properties and relationships
Provides data serializer
- """
+ '''
# Properties
- report_path=StringProperty()
- report_source=StringProperty()
- report_size=StringProperty()
+ uuid=StringProperty(unique_index=True, default=uuid4)
+
+ # GPhL_pipedream report properties
+ command=StringProperty(max_length=700)
+ jsonversion=StringProperty(max_length=700)
+ runby=StringProperty(max_length=700)
+ runfrom=StringProperty(max_length=700)
+ jobid=StringProperty(unique_index=True, default=uuid4)
+ gphlpipedream_output=StringProperty(max_length=700)
+ version=StringProperty(max_length=700)
+
+ # Ligands fitting (Rhofit) report properties
+ ligandomin=StringProperty()
+ mogulzbond=StringProperty()
+ ligandbmin=StringProperty()
+ mogulring=StringProperty()
+ moguldihe=StringProperty()
+ ligandbavg=StringProperty()
+ mogulangl=StringProperty()
+ mogulbond=StringProperty()
+ ligandbmax=StringProperty()
+ ligandid=StringProperty()
+ ligandomax=StringProperty()
+ ligandcc=StringProperty()
+ mogulzangl=StringProperty()
+ molprobitypercentile=StringProperty()
+ ramaoutlierpercent=StringProperty()
+ cbetadeviations=StringProperty()
+ ramafavoredpercent=StringProperty()
+ poorrotamers=IntegerProperty()
+ rmsbonds=IntegerProperty()
+ rmsangles=IntegerProperty()
+ clashpercentile=StringProperty()
+ poorrotamerspercent=IntegerProperty()
+ clashscore=IntegerProperty()
+ ramafavored=StringProperty()
+ molprobityscore=IntegerProperty()
+ ramaoutliers=StringProperty()
+ closecontacts=StringProperty()
+ chain=StringProperty()
+ contactscore=StringProperty()
+ ligandstrain=StringProperty()
+ poorfit=StringProperty()
+ output=StringProperty()
+ correlationcoefficient=StringProperty()
+ rhofitscore=StringProperty()
+
+ # Refinement/Post-refinement report properties
+ WilsonB=StringProperty()
+ Rfree=IntegerProperty()
+ MeanB=StringProperty()
+ type=StringProperty()
+ step=StringProperty()
+ RMSbonds=IntegerProperty()
+ RMSangles=IntegerProperty()
+ R=IntegerProperty()
+ WatersPresent=StringProperty()
+ selectedmodel=StringProperty()
+ refinementprotocol=StringProperty()
+
+ # AutoPROC report properties (includes AutoProcscaling, AutoProcScalingStatistics and AutoProc (cf pipdream_summary.json))
+ recordTimeStamp=StringProperty()
+ resolutionEllipsoidAxis13=StringProperty()
+ resolutionEllipsoidAxis33=StringProperty()
+ resolutionEllipsoidAxis23=StringProperty()
+ resolutionEllipsoidValue2=StringProperty()
+ resolutionEllipsoidAxis21=StringProperty()
+ resolutionEllipsoidAxis31=StringProperty()
+ resolutionEllipsoidAxis22=StringProperty()
+ resolutionEllipsoidAxis32=StringProperty()
+ resolutionEllipsoidValue3=StringProperty()
+ resolutionEllipsoidAxis12=StringProperty()
+ resolutionEllipsoidValue1=StringProperty()
+ resolutionEllipsoidAxis11=StringProperty()
+ multiplicity=StringProperty()
+ resolutionLimitLow=StringProperty()
+ rMeasWithinIPlusIMinus=StringProperty()
+ DanoOverSigDano=StringProperty()
+ completenessSpherical=StringProperty()
+ nTotalUniqueObservations=StringProperty()
+ rMerge=StringProperty()
+ rPimWithinIPlusIMinus=StringProperty()
+ anomalousCompletenessEllipsoidal=StringProperty()
+ nTotalObservations=StringProperty()
+ completenessEllipsoidal=StringProperty()
+ anomalousCompleteness=StringProperty()
+ anomalousMultiplicity=StringProperty()
+ resolutionLimitHigh=StringProperty()
+ completeness=StringProperty()
+ ccHalf=StringProperty()
+ rPimAllIPlusIMinus=StringProperty()
+ meanIOverSigI=StringProperty()
+ anomalousCompletenessSpherical=StringProperty()
+ ccAnomalous=StringProperty()
+ rMeasAllIPlusIMinus=StringProperty()
+ refinedCell_beta=StringProperty()
+ refinedCell_b=StringProperty()
+ wavelength=StringProperty()
+ refinedCell_a=StringProperty()
+ refinedCell_alpha=StringProperty()
+ spaceGroup=StringProperty()
+ refinedCell_c=StringProperty()
+ refinedCell_gamma=StringProperty()
# Relationships
is_statisticalreport=RelationshipTo(StatisticalReport, 'IS')
@@ -29,14 +129,113 @@ class Report(StructuredNode):
@property
def serialize(self):
- """
+ '''
Serializer for node properties
- """
+ '''
return {
'node_properties': {
- 'report_path': self.report_path,
- 'report_source': self.report_source,
- 'report_size': self.report_size,
+
+ # GPhL_pipedream report properties
+ 'command': self.command,
+ 'jsonversion': self.jsonversion,
+ 'runby': self.runby,
+ 'runfrom': self.runfrom,
+ 'jobid': self.jobid,
+ 'gphlpipedream_output': self.gphlpipedream_output,
+ 'version': self.version,
+
+ # Ligands fitting (Rhofit) report properties
+ 'ligandomin': self.ligandomin,
+ 'mogulzbond': self. mogulzbond,
+ 'ligandbmin': self.ligandbmin,
+ 'mogulring': self.mogulring,
+ 'moguldihe': self.moguldihe,
+ 'ligandbavg': self.ligandbavg,
+ 'mogulangl': self.mogulangl,
+ 'mogulbond': self.mogulbond,
+ 'ligandbmax': self.ligandbmax,
+ 'ligandid': self.ligandid,
+ 'ligandomax': self.ligandomax,
+ 'ligandcc': self.ligandcc,
+ 'mogulzangl': self.mogulzangl,
+ 'molprobitypercentile': self.molprobitypercentile,
+ 'ramaoutlierpercent': self.ramaoutlierpercent,
+ 'cbetadeviations': self.cbetadeviations,
+ 'ramafavoredpercent': self.ramafavoredpercent,
+ 'poorrotamers': self.poorrotamers,
+ 'rmsbonds': self.rmsbonds,
+ 'rmsangles': self.rmsangles,
+ 'clashpercentile': self.clashpercentile,
+ 'poorrotamerspercent': self.poorrotamerspercent,
+ 'clashscore': self.clashscore,
+ 'ramafavored': self.ramafavored,
+ 'molprobityscore': self.molprobityscore,
+ 'ramaoutliers': self.ramaoutlers,
+ 'closecontacts': self.closecontacts,
+ 'chain': self.chain,
+ 'contactscore': self.contactscore,
+ 'ligandstrain': self.ligandstrain,
+ 'poorfit': self.poorfit,
+ 'output': self.output,
+ 'correlationcoefficient': self.correlationcoefficient,
+ 'rhofitscore': self.rhofitscore,
+
+ # Refinement/Post-refinement report properties
+ 'WilsonB': self.WilsonB,
+ 'Rfree': self.Rfree,
+ 'MeanB': self.MeanB,
+ 'type': self.type,
+ 'step': self.step,
+ 'RMSbonds': self.RMSbonds,
+ 'RMSangles': self.RMSangles,
+ 'R': self.R,
+ 'WatersPresent': self.WatersPresent,
+ 'selectedmodel': self.selectedmodel,
+ 'refinementprotocol': self.refinementprotocol,
+
+ # AutoPROC report properties (includes AutoProcscaling, AutoProcScalingStatistics and AutoProc (cf pipdream_summary.json))
+ 'recordTimeStamp': self.recordTimeStamp,
+ 'resolutionEllipsoidAxis13': self.resolutionEllipsoidAxis13,
+ 'resolutionEllipsoidAxis33': self.resolutionEllipsoidAxis33,
+ 'resolutionEllipsoidAxis23': self.resolutionEllipsoidAxis23,
+ 'resolutionEllipsoidValue2': self.resolutionEllipsoidValue2,
+ 'resolutionEllipsoidAxis21': self.resolutionEllipsoidAxis21,
+ 'resolutionEllipsoidAxis31': self.resolutionEllipsoidAxis31,
+ 'resolutionEllipsoidAxis22': self.resolutionEllipsoidAxis22,
+ 'resolutionEllipsoidAxis32': self.resolutionEllipsoidAxis32,
+ 'resolutionEllipsoidValue3': self.resolutionEllipsoidValue3,
+ 'resolutionEllipsoidAxis12': self.resolutionEllipsoidAxis12,
+ 'resolutionEllipsoidValue1': self.resolutionEllipsoidValue1,
+ 'resolutionEllipsoidAxis11': self.resolutionEllipsoidAxis11,
+ 'multiplicity': self.multiplicity,
+ 'resolutionLimitLow': self.resolutionLimitLow,
+ 'rMeasWithinIPlusIMinus': self.rMeasWithinIPlusIMinus,
+ 'DanoOverSigDano': self.DanoOverSigDano,
+ 'completenessSpherical': self.completenessSpherical,
+ 'nTotalUniqueObservations': self.nTotalUniqueObservations,
+ 'rMerge': self.rMerge,
+ 'rPimWithinIPlusIMinus': self.rPimWithinIPlusIMinus,
+ 'anomalousCompletenessEllipsoidal': self.anomalousCompletenessEllipsoidal,
+ 'nTotalObservations': self.nTotalObservations,
+ 'completenessEllipsoidal': self.completenessEllipsoidal,
+ 'anomalousCompleteness': self.anomalousCompleteness,
+ 'anomalousMultiplicity': self.anomalousMultiplicity,
+ 'resolutionLimitHigh': self.resolutionLimitHigh,
+ 'completeness': self.completeness,
+ 'ccHalf': self.ccHalf,
+ 'rPimAllIPlusIMinus': self.rPimAllIPlusIMinus,
+ 'meanIOverSigI': self.meanIOverSigI,
+ 'anomalousCompletenessSpherical': self.anomalousCompletenessSpherical,
+ 'ccAnomalous': self.ccAnomalous,
+ 'rMeasAllIPlusIMinus': self.rMeasAllIPlusIMinus,
+ 'refinedCell_beta': self.refinedCell_beta,
+ 'refinedCell_b': self.refinedCell_b,
+ 'wavelength': self.wavelength,
+ 'refinedCell_a': self.refinedCell_a,
+ 'refinedCell_alpha': self.refinedCell_alpha,
+ 'spaceGroup': self.spaceGroup,
+ 'refinedCell_c': self.refinedCell_c,
+ 'refinedCell_gamma': self.refinedCell_gamma,
},
- }
\ No newline at end of file
+ }