Update models according to new JSON files

dataproc/api/models/ligand_model.py

@@ -24,6 +24,21 @@ class Ligand(StructuredNode):
 	depositioncoordinates=StringProperty()
 	depositionreflns=StringProperty()
 
+	# Ligands fitting (Rhofit) report properties
+	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()
+
 	# Relationships
 	has_solutions=RelationshipTo(LigandSolutions, 'HAS')
 	has_statistics=RelationshipTo(LigandStatistics, 'HAS')
@@ -43,5 +58,18 @@ class Ligand(StructuredNode):
 		'ligand_id': self.ligand_id,
 		'depositioncoordinates': self.depositioncoordinates,
 		'depositionreflns': self.depositionreflns,
+		'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,
 		},
 		}

dataproc/api/models/ligand_statistics_model.py

@@ -28,6 +28,7 @@ class LigandStatistics(StructuredNode):
 	ligandomax=StringProperty()
 	ligandcc=StringProperty()
 	mogulzangl=StringProperty()
+	ligandresno=StringProperty()
 
 	@property
 	def serialize(self):
@@ -53,5 +54,6 @@ class LigandStatistics(StructuredNode):
 		'ligandomax': self.ligandomax,
 		'ligandcc': self.ligandcc,
 		'mogulzangl': self.mogulzangl,
+		'ligandresno': self.ligandresno,
 		},
 		}
\ No newline at end of file

dataproc/api/models/refinement_cycles_model.py

@@ -30,6 +30,12 @@ class RefinementCycles(StructuredNode):
 	modelname=StringProperty()
 	selectedmodel=StringProperty()
 	refinementprotocol=StringProperty()
+	transcis=IntegerProperty()
+	hbondflip=IntegerProperty()
+	pepflip=StringProperty()
+	cistrans=IntegerProperty()
+	changedrot=IntegerProperty()
+	watersremoved=IntegerProperty()
 
 	@property
 	def serialize(self):
@@ -57,5 +63,11 @@ class RefinementCycles(StructuredNode):
 		'modelname': self.modelname,
 		'selectedmodel': self.selectedmodel,
 		'refinementprotocol': self.refinementprotocol,
+		'transcis':self.transcis,
+		'hbondflip':self.hbondflip,
+		'pepflip':self.pepflip,
+		'cistrans':self.cistrans,
+		'changedrot':self.changedrot,
+		'watersremoved':self.watersremoved,
 		},
-		}
+		}
\ No newline at end of file

dataproc/api/models/report_model.py

@@ -32,21 +32,8 @@ class Report(StructuredNode):
 	jobid=StringProperty(unique_index=True, default=uuid4)
 	gphlpipedream_output=StringProperty(max_length=700)
 	version=StringProperty(max_length=700)
-
-		# Ligands fitting (Rhofit) report properties
-	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()
+	output=StringProperty(max_length=700)
+	terminationstatus=StringProperty(max_length=700)
 	
 		# AutoProcscaling report properties
 	recordTimeStamp=StringProperty()
@@ -163,20 +150,8 @@ class Report(StructuredNode):
 		'jobid': self.jobid,
 		'gphlpipedream_output': self.gphlpipedream_output,
 		'version': self.version,
-		
-		'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,
+		'output': self.output,
+		'terminationstatus': self.terminationstatus,
 		
 		'recordTimeStamp': self.recordTimeStamp,
 		'resolutionEllipsoidAxis13': self.resolutionEllipsoidAxis13,
@@ -257,7 +232,7 @@ class Report(StructuredNode):
 		'innerShell_anomalousCompletenessSpherical': self.innerShell_anomalousCompletenessSpherical,
 		'innerShell_ccAnomalous': self.innerShell_ccAnomalous,
 		'innerShell_rMeasAllIPlusIMinus': self.innerShell_rMeasAllIPlusIMinus,
-
+	
 		'refinedCell_beta': self.refinedCell_beta,
 		'refinedCell_b': self.refinedCell_b,
 		'wavelength': self.wavelength,