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)