def __init__(self,filename):
toptitle=(c_char*256)()
top=t_topology()
xp=POINTER(rvec)()
vp=POINTER(rvec)()
cePBC=c_int(-1)
box=matrix()
bMass=c_int()
ret = libgmx.read_tps_conf(filename,byref(toptitle),byref(top),byref(cePBC),byref(xp),byref(vp),box,byref(bMass))
if ret!=1:
raise GMXctypesError,"Error reading topology with read_tps_conf"
self.title,self.top,self.ePBC,self.x,self.v,self.box,self.bMass=toptitle.value,top,cePBC.value,xp,vp,box,bMass.value
def __init__(self,filename):
toptitle=(c_char*256)()
top=t_topology()
xp=POINTER(rvec)()
vp=POINTER(rvec)()
cePBC=c_int(-1)
box=matrix()
bMass=c_int()
ret = libgmx.read_tps_conf(filename,byref(toptitle),byref(top),byref(cePBC),byref(xp),byref(vp),box,byref(bMass))
if ret!=1:
raise GMXctypesError("Error reading topology with read_tps_conf")
self.title,self.top,self.ePBC,self.x,self.v,self.box,self.bMass=toptitle.value,top,cePBC.value,xp,vp,box,bMass.value
self.natoms = self.top.atoms.nr
if auto_mode==mNumPy:
self.x = maprvec(self.x,self.natoms)
self.v = maprvec(self.v,self.natoms)
self.A = mapatom(self.top.atoms.atom,self.natoms)