def plotDensScatterPlots(self):
# plot scatter plots for density metrics
self.startTimer()
self.fillerLine()
print 'Plotting scatter plots for electron density statistics...'
plotVars = (['mean','max'],['mean','median'],['mean','min'],['min','max'],
['mean','std'],['std','rsd'],['min','min90tile'],['max','max90tile'],
['min90tile','min95tile'],['max90tile','max95tile'],
['std','range'],['mean','range'])
for pVars in plotVars:
edens_scatter(self.filesOut,pVars,self.PDBarray,self.pdbname)
def plotDensScatterPlots(self,
printText=False, clustAnalys=False):
# plot scatter plots for density metrics for
# quick assessment of whether per-atom metrics
# are behaving as expecting
self.startTimer()
self.fillerLine(style='line')
self.lgwrite(
ln='Plotting scatter plots for electron density statistics...',
forcePrint=printText)
plotVars = [['meandensity', 'maxdensity'],
['meandensity', 'mediandensity'],
['meandensity', 'mindensity'],
['mindensity', 'maxdensity'],
['meandensity', 'stddensity'],
['mindensity', 'min90tile'],
['maxdensity', 'max90tile'],
['min90tile', 'min95tile'],
['max90tile', 'max95tile'],
['meandensity', 'meanPosOnly'],
['meandensity', 'meanNegOnly'],
['mindensity', 'meanNegOnly'],
['maxdensity', 'meanPosOnly']]
# # only include below if per-atom clusters are
# # calculated - currently very slow
if clustAnalys:
plotVars += [['negClusterVal', 'meandensity'],
['negClusterVal', 'mindensity'],
['totDensShift', 'meandensity'],
['totDensShift', 'mindensity']]
if self.calcFCmap:
plotVars.append(['meandensity', 'densityWeightedMean'])
plotVars.append(['mindensity', 'densityWeightedMin'])
plotVars.append(['maxdensity', 'densityWeightedMax'])
plotVars.append(['maxdensity', 'densityWeightedMeanPosOnly'])
plotVars.append(['mindensity', 'densityWeightedMeanNegOnly'])
plotVars.append(['meanNegOnly', 'densityWeightedMeanNegOnly'])
plotVars.append(['meanPosOnly', 'densityWeightedMeanPosOnly'])
plotVars.append(
['densityWeightedMean', 'densityWeightedMeanPosOnly'])
plotVars.append(
['densityWeightedMean', 'densityWeightedMeanNegOnly'])
for pVars in plotVars:
logStr = edens_scatter(outputDir=self.filesOut, metrics=pVars,
PDBarray=self.PDBarray,
pdbName=self.pdbName)
self.lgwrite(ln=logStr)
