36 lines
894 B
Python
36 lines
894 B
Python
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#!/usr/bin/env python
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from math import sqrt
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from util import readFile, writeFile
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import sys
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from getopt import getopt
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from state import State
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import numpy as np
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from matplotlib import pyplot as plt
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from constants import k_B, m
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def main(argv):
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if len(argv) != 4:
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print(f'{argv[0]} <number of particles> <side length> <temperature>')
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sys.exit(2)
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state = State(
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count=int(argv[1]),
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size=float(argv[2]),
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temperature=float(argv[3])
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)
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state.molecules = np.hstack([np.random.rand(state.count, 3)*state.size, np.zeros((state.count, 3))])
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state.minimize()
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sigma = sqrt(k_B*state.temperature/m)
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state.molecules[:,3:6] = np.random.multivariate_normal([0,0,0], np.eye(3)*sigma, state.count)
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avg = np.sum(state.molecules[:,3:6], 0)
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state.molecules[:,3:6] -= avg / state.count
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writeFile('./res/initial.mol', state)
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if __name__ == '__main__':
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main(sys.argv)
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