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_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_02_NodeSelector():
# test the select 'node' 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 = NodeSelector(library=molkitlib)
net.addNode(node2, 30, 100)
net.connectNodes(node1, node2, "MolSets", "nodes")
node2.toggleNodeExpand_cb()
pause()
# because we run(), upon connecting we pass the data and the output of
# node2 should have data
# default node output is AtomSet
from MolKit.molecule import AtomSet
data = node2.outputPorts[0].data
assert isinstance(
data, AtomSet), "Expected %s, got %s" % (AtomSet, data.__class__)
# switch to ResidueSet
from MolKit.protein import ResidueSet
node2.inputPorts[1].widget.set("Residue")
data = node2.outputPorts[0].data
assert isinstance(
data, ResidueSet), "Expected %s, got %s" % (ResidueSet, data.__class__)
# switch to Chain
from MolKit.protein import ChainSet
node2.inputPorts[1].widget.set("Chain")
data = node2.outputPorts[0].data
assert isinstance(
data, ChainSet), "Expected %s, got %s" % (ChainSet, data.__class__)
# switch to Molecule
from MolKit.molecule import MoleculeSet
node2.inputPorts[1].widget.set("Molecule")
data = node2.outputPorts[0].data
assert isinstance(
data,
MoleculeSet), "Expected %s, got %s" % (MoleculeSet, data.__class__)
def test_02_NodeSelector():
# test the select 'node' 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 = NodeSelector(library=molkitlib)
net.addNode(node2, 30, 100)
net.connectNodes(node1, node2, "MolSets", "nodes")
node2.toggleNodeExpand_cb()
pause()
# because we run(), upon connecting we pass the data and the output of
# node2 should have data
# default node output is AtomSet
from MolKit.molecule import AtomSet
data = node2.outputPorts[0].data
assert isinstance(data, AtomSet), "Expected %s, got %s"%(
AtomSet, data.__class__)
# switch to ResidueSet
from MolKit.protein import ResidueSet
node2.inputPorts[1].widget.set("Residue")
data = node2.outputPorts[0].data
assert isinstance(data, ResidueSet), "Expected %s, got %s"%(
ResidueSet, data.__class__)
# switch to Chain
from MolKit.protein import ChainSet
node2.inputPorts[1].widget.set("Chain")
data = node2.outputPorts[0].data
assert isinstance(data, ChainSet), "Expected %s, got %s"%(
ChainSet, data.__class__)
# switch to Molecule
from MolKit.molecule import MoleculeSet
node2.inputPorts[1].widget.set("Molecule")
data = node2.outputPorts[0].data
assert isinstance(data, MoleculeSet), "Expected %s, got %s"%(
MoleculeSet, data.__class__)