def associateToPDB(self):
"""read strutural data
"""
if self.structure != '':
MVI.setPDB(self.structure)
return len(self.constraints) > 0
return False
def drC(self, selectedConstraints, radius, colors):
"""
Draw an array of constraints according to the filter defined by user,
using the drawConstraint function
"""
for aConstraint in selectedConstraints:
if aConstraint.satisfaction == "unSatisfied":
color = colors[aConstraint.constraintValues["closeness"]]
elif aConstraint.satisfaction == "Satisfied":
color = colors["Satisfied"]
MVI.drawConstraint(aConstraint.points, color, radius, self.IDConstraint(aConstraint))
def paD(self, selectedConstraints, structure, color_gradient):
"""Uses b-factors to simulate constraint density on structure
"""
densityList = self.constraintsDensity(selectedConstraints)
bFactors = dict()
for atom in densityList:
bFactors[atom.resi_number] = bFactors.get(atom.resi_number, 0) + densityList[atom]
MVI.zeroBFactors(structure)
for residu, density in bFactors.iteritems():
MVI.setBfactor(structure, residu, density)
MVI.paintDensity(color_gradient, structure)
return densityList.keys()