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add documentation for fix wall/lepton, fix wall/table and WallTabulate()

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This commit is contained in:
Axel Kohlmeyer
2023-02-23 00:28:58 -05:00
parent 0dcb591ee8
commit ec87c71064
7 changed files with 224 additions and 69 deletions
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10
tools/tabulate/wall_multi_tabulate.py
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@ -11,7 +11,7 @@ epsilon = 0.02
sigma = 2.0
depth = 20.0
width = 2.0
rzero = 1.2
r0 = 1.2
def harmonic_force(r):
dr = r - rzero
@ -32,12 +32,12 @@ def lj126_energy(r):
return f
def morse_energy(r):
ralpha = math.exp(-width*(r-rzero))
ralpha = math.exp(-width*(r-r0))
f = depth * (-1.0 + (1.0 - ralpha) * (1.0 - ralpha))
return f
def morse_force(r):
ralpha = math.exp(-width*(r-rzero))
ralpha = math.exp(-width*(r-r0))
f = -2.0 * depth * width * (1.0 -ralpha) * ralpha
return f
@ -51,9 +51,9 @@ if __name__ == "__main__":
sys.argv.append('--filename')
sys.argv.append(fname)
sys.argv.append('--num-points')
sys.argv.append('1000')
sys.argv.append('100')
sys.argv.append('--inner')
sys.argv.append('0.02')
sys.argv.append('0.04')
sys.argv.append('--outer')
sys.argv.append('4.0')
wtable = WallTabulate(harmonic_energy, harmonic_force, units='real')