diff --git a/dataproc/api/models/ligand_model.py b/dataproc/api/models/ligand_model.py index 51c926bedcbd9a9410a6929ea5dad29f10f02bf2..695fc73f4c37a72333f196f793943f3b202d9ed0 100644 --- a/dataproc/api/models/ligand_model.py +++ b/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, }, } diff --git a/dataproc/api/models/ligand_statistics_model.py b/dataproc/api/models/ligand_statistics_model.py index 96ae3c05e31c9bbc591cf83f33dfd12979d07e6e..bf65d2fd0925d4f29b5bfb42b56f79dbbf0c032b 100644 --- a/dataproc/api/models/ligand_statistics_model.py +++ b/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 diff --git a/dataproc/api/models/refinement_cycles_model.py b/dataproc/api/models/refinement_cycles_model.py index c989f71d668c4bb6ca967a327e15528c0debde09..f2ddcbb56d9e0fc4c25c89c95dcad0dc4a55608b 100644 --- a/dataproc/api/models/refinement_cycles_model.py +++ b/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 diff --git a/dataproc/api/models/report_model.py b/dataproc/api/models/report_model.py index b374c54f26d0e4668cfa5a8d19370235aca2cfdf..63d734ae68b69a1d15ebd92bd330290dd8d1e08e 100644 --- a/dataproc/api/models/report_model.py +++ b/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,