def create_system(input_contents):
S = data.mdsys_t()
for count, line in enumerate(input_contents):
(R, value) = get_a_line(line)
if (R == 0):
if (count == 0): S.natoms = c_int(int(value))
elif (count == 1): S.mass = c_double(float(value))
elif (count == 2): S.epsilon = c_double(float(value))
elif (count == 3): S.sigma = c_double(float(value))
elif (count == 4): S.rcut = c_double(float(value))
elif (count == 5): S.box = c_double(float(value))
elif (count == 6): restfile = value
elif (count == 7): trajfile = value
elif (count == 8): ergfile = value
elif (count == 9): S.nsteps = c_int(int(value))
elif (count == 10): S.dt = c_double(float(value))
elif (count == 11): nprint = int(value)
return S, restfile, trajfile, ergfile, nprint
# UTILITIES TESTS
# run as:
# python3 testutilities.py < argon_3.inp
import data
from ctypes import *
from utilities import get_a_line
import sys
system = data.mdsys_t()
system.natoms = 3 # natoms
system.mass = 39.948 # mass in AMU
system.epsilon = 0.2379 # epsilon in kcal/mol ;
system.sigma = 3.405 # sigma in angstrom
system.rcut = 8.5 # rcut in angstrom
system.box = 17.1580 # box length (in angstrom)
system.nsteps = 100 # nr MD steps
system.dt = 5.0 # MD time step (in fs)
str_rest = "argon_3.rest"
str_traj = "argon_3.xyz"
str_ener = "argon_3.dat"
nprint = 100
tests = [
"natoms", "mass", "epsilon", "sigma", "rcut", "box", "restart file",
"trajectory file", "energy file", "nsteps", "dt", "nprint"
]
values = [