class moments(etData):
def __init__(self,allign="para"):
etData.__init__(self)
self.name="moments%scoreff2.dat"%(allign)
self.load()
self.gphist=Gnuplot()
self.gphist("set title '%s'"%(allign))
def load(self):
infile=open(self.name,"r")
keys=(infile.readline()).split()
dat=loadtxt(infile)
for i,key in enumerate(keys):
self.data[key]=copy.deepcopy(dat[:,i])
def plot_hist(self,arg,xvals,xlabel=None,ylabel=None,save=False,title=None,reset=False):
print self.get_hist(arg,xvals)[0],self.get_hist(arg,xvals)[1]
if reset:
self.gphist.reset()
if ylabel:
self.gphist("set ylabel '%s'"%(ylabel))
if xlabel:
self.gphist("set xlabel '%s'"%(xlabel))
if not title:
title=arg
self.gphist.replot(Data(self.get_hist(arg,xvals)[0],self.get_hist(arg,xvals)[1],with_="histeps lw 3",title=title))
if ylabel or xlabel:
self.gphist("unset xlabel")
#! usr/bin/env python
from Gnuplot import Gnuplot,Data
from math import exp
import sys,string
from Numeric import arange
# Usage: ./plot_orbital.py outfile,
# Where outfile is a QMcBeaver output file created with the
# plot_replacement_orbitals flag set to 1. This will plot the original and
# replacement orbitals for visualization.
g = Gnuplot()
g.reset()
number = 0
atom = -1
orbital = -1
file = sys.argv[1]
IN = open(file,'r')
data = IN.readlines()
IN.close()
print "Read file", file
rc = 0.0
n_alpha = 5
alpha = range(5)
for element in alpha:
element = 0.0
