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mlamichh |
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#!/usr/bin/python2.7 -tt |
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import fileinput |
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import sys |
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import subprocess |
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import os |
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from numpy import * |
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statfile = open("statfile", "w") |
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for i in range(5, 20): |
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o = open("output_verynew",'w') |
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for line in open("B_bcc_001.md"): |
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line = line.replace("cutoffRadius = "+"%.1f"%i,"cutoffRadius = "+"%.1f"%(i+1)) |
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o.write(line) |
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o.close() |
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subprocess.call(['mv','output_verynew', 'B_bcc_001.md']) |
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subprocess.call(['../../../build/bin/openmd', 'B_bcc_001.md']) |
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f = open("B_bcc_001.stat") |
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f.next() |
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for line in f: |
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statfile.write(line) |
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f.close() |
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statfile.close() |
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data = loadtxt("statfile", double) |
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electrostaticPotential = data[:,8] |
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reciporcalSpacePotential = data[:,9] |
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total = electrostaticPotential + reciporcalSpacePotential |
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f= open("cutoffVsEnergy", 'w') |
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for i in range(6, 21): |
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print >> f, i, total[i] |
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f.close() |
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