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)