def EvalProps():
"""Evaluate thermodynamic properties
"""
density = _mdsim_globals['density']
deltaT = _mdsim_globals['deltaT']
mol = _mdsim_globals['mol']
nMol = _mdsim_globals['nMol']
uSum = _mdsim_globals['uSum']
virSum = _mdsim_globals['virSum']
vSum = VecR()
vvMax : float = 0.
vvSum : float = 0.
for m in mol:
rv_add(vSum, m)
vv = rv_dot(m, m)
vvSum += vv
vvMax = max([vvMax, vv])
_mdsim_globals['dispHi'] += math.sqrt(vvMax) * deltaT
if _mdsim_globals['dispHi'] > 0.5 * _mdsim_globals['rNebrShell']:
_mdsim_globals['nebrNow'] = True
_mdsim_globals['vSum'] = vSum
_mdsim_globals['kinEnergy'].val = 0.5 * vvSum / nMol
_mdsim_globals['totEnergy'].val = \
_mdsim_globals['kinEnergy'].val + uSum / nMol
_mdsim_globals['pressure'].val = density * (vvSum + virSum) / (nMol * NDIM)
def EvalVelDist():
j: int = 0
deltaV: float = 0.0
histSum: float = 0.0
histVel = _mdsim_globals['histVel']
mol = _mdsim_globals['mol']
rangeVel = _mdsim_globals['rangeVel']
sizeHistVel = _mdsim_globals['sizeHistVel']
deltaV = rangeVel / sizeHistVel
for m in mol:
j = int(math.sqrt(rv_dot(m, m)) / deltaV)
histVel[min([j, sizeHistVel - 1])] += 1
_mdsim_globals['countVel'] += 1
if _mdsim_globals['countVel'] == _mdsim_globals['limitVel']:
histSum = np.sum(histVel)
histVel /= histSum
_mdsim_globals['hFucnction'] = 0.0
for j in range(sizeHistVel):
if histVel[j] > 0.0:
_mdsim_globals['hFunction'] += histVel[j] * math.log(
histVel[j] / ((j + 0.5) * deltaV))
PrintVelDist(sys.stdout)
_mdsim_globals['countVel'] = 0
def EvalProps():
"""Evaluate thermodynamic properties
"""
density= _mdsim_globals['density']
mol = _mdsim_globals['mol']
nMol = _mdsim_globals['nMol']
uSum = _mdsim_globals['uSum']
virSum = _mdsim_globals['virSum']
vSum = VecR()
vvSum : float = 0.
for m in mol:
rv_add(vSum, m)
vvSum += rv_dot(m, m)
_mdsim_globals['vSum'] = vSum
_mdsim_globals['kinEnergy'].val = 0.5 * vvSum / nMol
_mdsim_globals['totEnergy'].val = \
_mdsim_globals['kinEnergy'].val + uSum / nMol
_mdsim_globals['pressure'].val = density * (vvSum + virSum) / (nMol * NDIM)