diff --git a/ADR-Documents/v13_graph_data_model.json b/ADR-Documents/v13_graph_data_model.json
new file mode 100644
index 0000000000000000000000000000000000000000..4dd0cc678a9805a412b69b25a8f70dfafbaa8f15
--- /dev/null
+++ b/ADR-Documents/v13_graph_data_model.json
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+}
\ No newline at end of file
diff --git a/dataproc/api/models/__pycache__/dpstep_model.cpython-38.pyc b/dataproc/api/models/__pycache__/dpstep_model.cpython-38.pyc
index 7da1ca15d76a1f52c54196f7c7766ed71b73eb05..d7047e2fb38a55696f57c723873de0352a4d71a3 100644
Binary files a/dataproc/api/models/__pycache__/dpstep_model.cpython-38.pyc and b/dataproc/api/models/__pycache__/dpstep_model.cpython-38.pyc differ
diff --git a/dataproc/api/models/__pycache__/structurefactors_model.cpython-38.pyc b/dataproc/api/models/__pycache__/structurefactors_model.cpython-38.pyc
index 283d9f416e65f0fd5f8b7cd5c078d9dab56649fb..e2399c73b2b741b29f735dcad3eede7d4de1e161 100644
Binary files a/dataproc/api/models/__pycache__/structurefactors_model.cpython-38.pyc and b/dataproc/api/models/__pycache__/structurefactors_model.cpython-38.pyc differ
diff --git a/dataproc/api/models/dpstep_model.py b/dataproc/api/models/dpstep_model.py
index 548c4383b7d935b71c7ae1d94f52f715449c5497..9d28447cb43d424b3289e2d545d6aeea72ecab12 100644
--- a/dataproc/api/models/dpstep_model.py
+++ b/dataproc/api/models/dpstep_model.py
@@ -5,29 +5,29 @@ from uuid import uuid4
from neomodel import StructuredNode, StringProperty, IntegerProperty, UniqueIdProperty, RelationshipTo
# Models imports
-from api.models.ligandsfitting_model import LigandsFitting
-from api.models.refinement_model import Refinement
-from api.models.postrefinement_model import PostRefinement
-from api.models.reductionscaling_model import ReductionScaling
-from api.models.autoPROC_model import autoPROC
-from api.models.rhofit_model import Rhofit
-from api.models.buster_model import Buster
-from api.models.report_model import Report
-from api.models.coordinates_model import Coordinates
-from api.models.structurefactors_model import StructureFactors
-from api.models.pdbfile_model import PDBFile
-from api.models.mmciffile_model import mmCIFFile
-from api.models.construct_model import Construct
-from api.models.reference_model import Reference
-from api.models.pipedream_model import GPhLPipedream
-from api.models.pipedream_cmd_options_model import PipedreamCmdOptions
-from api.models.autoproc_cmd_options_model import AutoprocCmdOptions
-from api.models.buster_cmd_options_model import BusterCmdOptions
-from api.models.rhofit_cmd_options_model import RhofitCmdOptions
-from api.models.started_model import Started
-from api.models.completed_model import Completed
-from api.models.error_model import Error
-from api.models.importation_model import Importation
+# from api.models.ligandsfitting_model import LigandsFitting
+# from api.models.refinement_model import Refinement
+# from api.models.postrefinement_model import PostRefinement
+# from api.models.reductionscaling_model import ReductionScaling
+# from api.models.autoPROC_model import autoPROC
+# from api.models.rhofit_model import Rhofit
+# from api.models.buster_model import Buster
+# from api.models.report_model import Report
+# from api.models.coordinates_model import Coordinates
+# # from api.models.structurefactors_model import StructureFactors
+# from api.models.pdbfile_model import PDBFile
+# from api.models.mmciffile_model import mmCIFFile
+# from api.models.construct_model import Construct
+# from api.models.reference_model import Reference
+# from api.models.pipedream_model import GPhLPipedream
+# from api.models.pipedream_cmd_options_model import PipedreamCmdOptions
+# from api.models.autoproc_cmd_options_model import AutoprocCmdOptions
+# from api.models.buster_cmd_options_model import BusterCmdOptions
+# from api.models.rhofit_cmd_options_model import RhofitCmdOptions
+# from api.models.started_model import Started
+# from api.models.completed_model import Completed
+# from api.models.error_model import Error
+# from api.models.importation_model import Importation
class DPStep(StructuredNode):
@@ -41,29 +41,29 @@ class DPStep(StructuredNode):
# name=StringProperty()
# Relationships
- is_fitting=RelationshipTo(LigandsFitting, 'IS')
- is_refinement=RelationshipTo(Refinement, 'IS')
- is_postrefinement=RelationshipTo(PostRefinement, 'IS')
- is_reductionscaling=RelationshipTo(ReductionScaling, 'IS')
- is_importation=RelationshipTo(Importation, 'IS')
+ # is_fitting=RelationshipTo(LigandsFitting, 'IS')
+ # is_refinement=RelationshipTo(Refinement, 'IS')
+ # is_postrefinement=RelationshipTo(PostRefinement, 'IS')
+ # is_reductionscaling=RelationshipTo(ReductionScaling, 'IS')
+ # is_importation=RelationshipTo(Importation, 'IS')
- with_autoproc=RelationshipTo(autoPROC, 'WITH')
- with_rhofit=RelationshipTo(Rhofit, 'WITH')
- with_buster=RelationshipTo(Buster, 'WITH')
- with_pipedream=RelationshipTo(GPhLPipedream, 'WITH')
+ # with_autoproc=RelationshipTo(autoPROC, 'WITH')
+ # with_rhofit=RelationshipTo(Rhofit, 'WITH')
+ # with_buster=RelationshipTo(Buster, 'WITH')
+ # with_pipedream=RelationshipTo(GPhLPipedream, 'WITH')
- genereates_report=RelationshipTo(Report, 'GENERATES')
- generates_coordinates=RelationshipTo(Coordinates, 'GENERATES')
- generates_structurefactors=RelationshipTo(StructureFactors, 'GENERATES')
+ # genereates_report=RelationshipTo(Report, 'GENERATES')
+ # generates_coordinates=RelationshipTo(Coordinates, 'GENERATES')
+ # # generates_structurefactors=RelationshipTo('StructureFactors', 'GENERATES')
- has_status_error=RelationshipTo(Error, 'HAS STATUS')
- has_status_completed=RelationshipTo(Completed, 'HAS STATUS')
- has_status_started=RelationshipTo(Started, 'HAS STATUS')
+ # has_status_error=RelationshipTo(Error, 'HAS STATUS')
+ # has_status_completed=RelationshipTo(Completed, 'HAS STATUS')
+ # has_status_started=RelationshipTo(Started, 'HAS STATUS')
- pipedream_cmd_options=RelationshipTo(PipedreamCmdOptions, 'HAS')
- autoproc_cmd_options=RelationshipTo(AutoprocCmdOptions, 'HAS')
- buster_cmd_options=RelationshipTo(BusterCmdOptions, 'HAS')
- rhofit_cmd_options=RelationshipTo(RhofitCmdOptions, 'HAS')
+ # pipedream_cmd_options=RelationshipTo(PipedreamCmdOptions, 'HAS')
+ # autoproc_cmd_options=RelationshipTo(AutoprocCmdOptions, 'HAS')
+ # buster_cmd_options=RelationshipTo(BusterCmdOptions, 'HAS')
+ # rhofit_cmd_options=RelationshipTo(RhofitCmdOptions, 'HAS')
@property
def serialize(self):
diff --git a/dataproc/api/models/structurefactors_model.py b/dataproc/api/models/structurefactors_model.py
index a89ff8dc70c5dd6ceebb56ca3a8f9f984e3bd54f..3262cd70d5db314815a6ed4d167dc8664d9fff20 100644
--- a/dataproc/api/models/structurefactors_model.py
+++ b/dataproc/api/models/structurefactors_model.py
@@ -5,9 +5,9 @@ from uuid import uuid4
from neomodel import StructuredNode, StringProperty, IntegerProperty, UniqueIdProperty, RelationshipTo
# Models imports
-# from api.models.dpstep_model import DPStep
-from api.models.mtzfile_model import MTZ
-from api.models.scalepackfile_model import ScalepackFile
+from api.models.dpstep_model import DPStep
+# from api.models.mtzfile_model import MTZ
+# from api.models.scalepackfile_model import ScalepackFile
from api.models.reference_model import Reference
# from api.models.construct_model import Construct
@@ -20,24 +20,20 @@ class StructureFactors(StructuredNode):
# Properties
uuid=StringProperty(unique_index=True, default=uuid4)
- # processingtype=StringProperty()
gamma=StringProperty()
a=StringProperty()
alpha=StringProperty()
b=StringProperty()
beta=StringProperty()
c=StringProperty()
-
- # rsf_source=StringProperty()
- # rsf_filesize=StringProperty()
- # rsf_filepath=StringProperty()
+ symmetry=StringProperty()
# Relationships
- is_scalepack=RelationshipTo('ScalepackFile', 'IS')
- is_mtz=RelationshipTo('MTZfile', 'IS')
- labelled_ref=RelationshipTo('Reference', 'LABELLED_AS')
+ # is_scalepack=RelationshipTo('ScalepackFile', 'IS')
+ # is_mtz=RelationshipTo('MTZfile', 'IS')
+ labelled_ref=RelationshipTo(Reference, 'LABELLED_AS')
# input_as_ref=RelationshipTo('DPStep', 'INPUT_AS_REFERENCE')
- # input_of=RelationshipTo('DPStep', 'INPUT')
+ input_of=RelationshipTo('DPStep', 'INPUT')
# belongs=RelationshipTo('Construct', 'BELONGS')
@property
@@ -50,16 +46,13 @@ class StructureFactors(StructuredNode):
return {
'structurefactors_node_properties': {
'uuid': self.uuid,
- # 'rsf_source': self.rsf_source,
- # 'rsf_filesize': self.rsf_filesize,
- # 'rsf_filepath': self.rsf_filepath,
- # 'datatype': self.datatype,
- # 'processingtype': self.processingtype,
'gamma': self.gamma,
'a': self.a,
'b': self.b,
'beta': self.beta,
'c': self.c,
+ 'symmetry': self.symmetry,
'alpha': self.alpha,
},
}
+
diff --git a/dataproc/api/views/proc_input_view.py b/dataproc/api/views/proc_input_view.py
index 8bbc5f1a5d7149dabfbbcd23269e7061d4b0c546..f3c5d676a8d9a8ecf3eea1f0047fd3269bfc870b 100644
--- a/dataproc/api/views/proc_input_view.py
+++ b/dataproc/api/views/proc_input_view.py
@@ -61,7 +61,6 @@ def storeProcInput(request):
# structurefactors=storeParseStructureFactors(json_data_reference)
# storeParseStructureFactors(json_data_reference)
- # storeParseMTZ(json_data_mtz, structurefactors)
return JsonResponse({"STATUS": "INPUT SUCCESSFULLY REGISTERED"})
@@ -218,66 +217,65 @@ def storeParseReport(data):
return ({"STATUS": "ERROR OCCURRED WHILE REGISTERING REPORT"})
@csrf_exempt
-def storeParseStructureFactors(data):
+def storeParseReference():
"""
- Creates nodes for
+ Creates nodes for reference label
"""
- logger.info('ENTER FUNCTION')
try:
- # structurefactors=StructureFactors(
- # # uuid=data['uuid'],
- # # datatype=data['datatype'],
- # # processingtype=data['processingtype'],
- # gamma=data['gamma'],
- # a=data['a'],
- # alpha=data['alpha'],
- # b=data['b'],
- # beta=data['beta'],
- # c=data['c'])
- # # rsf_source=data['rsf_source'],
- # # rsf_filesize=data['rsf_filesize'],
- # # rsf_filepath=data['rsf_filepath'])
+ reference=Reference()
+ reference.save()
+ reference2=reference.serialize
+
+ return reference2
- structurefactors=StructureFactors(
- gamma=data['gamma'],
- a=data['a'],
- alpha=data['alpha'],
- b=data['b'],
- beta=data['beta'],
- c=data['c'])
+ except:
+ return ({"STATUS": "ERROR OCCURRED WHILE REGISTERING REFERENCE LABEL NODE"})
- logger.info(structurefactors)
+@csrf_exempt
+def storeParseStructureFactors(data, reference):
+
+ """
+ Creates nodes for Structure factors with relative properties
+ """
+
+ try:
+ structurefactors=StructureFactors(
+ gamma=data['cell']['gamma'],
+ a=data['cell']['a'],
+ alpha=data['cell']['alpha'],
+ b=data['cell']['b'],
+ beta=data['cell']['beta'],
+ c=data['cell']['c'],
+ symmetry=data['symmetry'])
structurefactors.save()
- # structurefactors2=structurefactors.serialize
- # structurefactors2=structurefactors.serialize
- # connectStructureFactorsRef(structurefactors2['structurefactors_node_properties']['uuid'], ref['ref_node_properties']['uuid'])
- logger.info('SAVE DATA')
- return structurefactors.serialize
+ structurefactors2=structurefactors.serialize
+
+ connectStructureFactorsRef(structurefactors2['structurefactors_node_properties']['uuid'], reference['ref_node_properties']['uuid'])
+
+ return ({"STATUS": "STRUCTURE FACTORS REGISTERED"})
except:
return ({"STATUS": "ERROR OCCURRED WHILE REGISTERING RC"})
-# @csrf_exempt
-# def storeParseMTZ(data, structurefactors):
-
-# """
-# Creates nodes for
-# """
-
-# try:
-# mtz=MTZ(datatype=data['datatype'])
-# mtz.save()
+@csrf_exempt
+def storeParseDPStep():
-# mtz2=mtz.serialize
-# # connectStructureFactorsMTZ(structurefactors['structurefactors_node_properties']['uuid'], mtz2['mtz_node_properties']['uuid'])
+ """
+ Creates nodes for dpstep label
+ """
-# return ({"STATUS": "MTZ DATATYPE REGISTERED"})
+ try:
+ dpstep=DPStep()
+ dpstep.save()
+ dpstep2=dpstep.serialize
+
+ return dpstep2
-# except:
-# return ({"STATUS": "ERROR OCCURRED WHILE REGISTERING RC"})
+ except:
+ return ({"STATUS": "ERROR OCCURRED WHILE REGISTERING DPSTEP LABEL NODE"})
@csrf_exempt
def storeParseRC(data, report):
@@ -513,17 +511,24 @@ def connectStructureFactorsRef(data1, data2):
"""
Create a relationship between a SF (Structure factors) and Reference node.
"""
+ logger.info('ENTER FUNCTION')
try:
+
+ logger.info('TRY FUNCTION')
structurefactors=StructureFactors.nodes.get(uuid=data1)
ref=Reference.nodes.get(uuid=data2)
- return JsonResponse({"STATUS": structurefactors.labelled.connect(ref)}, safe=False)
+
+ logger.info(structurefactors)
+ logger.info(ref)
+
+ return JsonResponse({"STATUS": structurefactors.labelled_ref.connect(ref)}, safe=False)
except:
return JsonResponse({"STATUS": "ERROR OCCURRED WHILE CONNECTING STRUCTURE FACTORS TO REFERENCE"}, safe=False)
@csrf_exempt
-def connectStructureFactorsMTZ(data1, data2):
+def connectStructureFactorsDPStep(data1, data2):
"""
Create a relationship between a SF (Structure factors) and MTZ node.
@@ -531,8 +536,23 @@ def connectStructureFactorsMTZ(data1, data2):
try:
structurefactors=StructureFactors.nodes.get(uuid=data1)
- mtz=MTZ.nodes.get(uuid=data2)
- return JsonResponse({"STATUS": structurefactors.is_mtz.connect(mtz)}, safe=False)
+ dpstep=DPStep.nodes.get(uuid=data2)
+ return JsonResponse({"STATUS": structurefactors.input_of.connect(dpstep)}, safe=False)
except:
- return JsonResponse({"STATUS": "ERROR OCCURRED WHILE CONNECTING STRUCTURE FACTORS TO MTZ"}, safe=False)
+ return JsonResponse({"STATUS": "ERROR OCCURRED WHILE CONNECTING STRUCTURE FACTORS TO DPSTEP"}, safe=False)
+
+# @csrf_exempt
+# def connectStructureFactorsMTZ(data1, data2):
+
+# """
+# Create a relationship between a SF (Structure factors) and MTZ node.
+# """
+
+# try:
+# structurefactors=StructureFactors.nodes.get(uuid=data1)
+# mtz=MTZ.nodes.get(uuid=data2)
+# return JsonResponse({"STATUS": structurefactors.is_mtz.connect(mtz)}, safe=False)
+
+# except:
+# return JsonResponse({"STATUS": "ERROR OCCURRED WHILE CONNECTING STRUCTURE FACTORS TO MTZ"}, safe=False)
diff --git a/dataproc/requirements.txt b/dataproc/requirements.txt
new file mode 100644
index 0000000000000000000000000000000000000000..078d2dbbfd72c155e475f21bc654e7c4b2247e78
--- /dev/null
+++ b/dataproc/requirements.txt
@@ -0,0 +1,12 @@
+asgiref==3.2.10
+Django==3.0.8
+django-neomodel==0.0.4
+neo4j-driver==1.7.2
+neobolt==1.7.17
+neomodel==3.3.2
+neotime==1.7.4
+pytz==2020.1
+six==1.15.0
+sqlparse==0.3.1
+djangorestframework==3.12.2
+
diff --git a/requirements.txt b/requirements.txt
index b444a16fc1b6aa5ca2e959ae46a99602f841bcce..22a3cfb9cc2de49bcc619d0f4f9824c55d1106dc 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,7 +1,9 @@
asgiref==3.2.10
Django==3.0.8
+django-neomodel==0.0.4
neo4j-driver==4.3.1
neomodel==4.0.4
+neotime==1.7.4
pytz==2021.1
six==1.16
sqlparse==0.3.1