def load_Coor(psfFile, coorFile):
"""
Load the binary coor file and extract coors.
"""
mol = Molecule()
mol.load(psfFile, "parm7")
mol.load(coorFile, "namdbin")
allCoors = atomsel('all')
xCor = allCoors.get('x')
yCor = allCoors.get('y')
zCor = allCoors.get('z')
mol.delete()
return xCor, yCor, zCor
def load_velocities(psfFile, velFile):
"""
Load the binary velocity file and extract velocities.
"""
mol = Molecule()
mol.load(psfFile, "parm7")
mol.load(velFile, "namdbin")
allVelocities = atomsel('all')
xVel = allVelocities.get('x')
yVel = allVelocities.get('y')
zVel = allVelocities.get('z')
# conversion from binvel units to A/ps
# convFactor = 20.4582651391
# xVel = [v * convFactor for v in xVel]
# yVel = [v * convFactor for v in yVel]
# zVel = [v * convFactor for v in zVel]
mol.delete()
return xVel, yVel, zVel
