def test_06_MSMS(): # test the MSMS node net = ed.currentNetwork net.runOnNewData.value = True node1 = ReadMolecule(library=molkitlib) net.addNode(node1, 20, 20) node1.inputPorts[0].widget.set(os.path.abspath("1crn.pdb")) # assign radii node2 = AssignRadii(library=molkitlib) net.addNode(node2, 275, 62) net.connectNodes(node1, node2, "MolSets", "molecules") node2.toggleNodeExpand_cb() # select nodes node3 = NodeSelector(library=molkitlib) net.addNode(node3, 14, 153) net.connectNodes(node2, node3, "molecules", "nodes") node3.toggleNodeExpand_cb() # msms node4 = AtomsAsMSMS(library=molkitlib) net.addNode(node4, 263, 267) net.connectNodes(node3, node4, "nodes", "atoms") net.connectNodes(node2, node4, "radii", "radii") pause() # check data from mslib import MSMS assert isinstance(node4.outputPorts[0].data, MSMS),\ "Expected %s, got %s"%(MSMS, node4.outputPorts[0].data.__class__) assert len(node4.outputPorts[0].data.coords) == 327,\ "Expected 327, got %s"%len(node4.outputPorts[0].data.coords) # just for the fun of it, click the united radii checkbutton a couple times node2.inputPorts[1].widget.set(1) node2.inputPorts[1].widget.set(0) node2.inputPorts[1].widget.set(1) node2.inputPorts[1].widget.set(0)
def test_03_AssignRadii(): # test the Assign Radii node net = ed.currentNetwork net.runOnNewData.value = True node1 = ReadMolecule(library=molkitlib) net.addNode(node1, 20, 20) node1.inputPorts[0].widget.set(os.path.abspath("1crn.pdb")) node2 = AssignRadii(library=molkitlib) net.addNode(node2, 30, 100) net.connectNodes(node1, node2, "MolSets", "molecules") node2.toggleNodeExpand_cb() pause() # both output ports should have data # a molecule: data = node2.outputPorts[0].data from MolKit.protein import ProteinSet assert isinstance(data, ProteinSet), "Expected %s, got %s"%( ProteinSet, data.__class__) # list of radii: data = node2.outputPorts[1].data assert len(data) == 327, "Expected 327, got %s"%len(data) # check if united Radii works node2.inputPorts[1].widget.set(1)
def test_03_AssignRadii(): # test the Assign Radii node net = ed.currentNetwork net.runOnNewData.value = True node1 = ReadMolecule(library=molkitlib) net.addNode(node1, 20, 20) node1.inputPorts[0].widget.set(os.path.abspath("1crn.pdb")) node2 = AssignRadii(library=molkitlib) net.addNode(node2, 30, 100) net.connectNodes(node1, node2, "MolSets", "molecules") node2.toggleNodeExpand_cb() pause() # both output ports should have data # a molecule: data = node2.outputPorts[0].data from MolKit.protein import ProteinSet assert isinstance( data, ProteinSet), "Expected %s, got %s" % (ProteinSet, data.__class__) # list of radii: data = node2.outputPorts[1].data assert len(data) == 327, "Expected 327, got %s" % len(data) # check if united Radii works node2.inputPorts[1].widget.set(1)