def init_ff(forcefield):
if forcefield in ff_cache:
return
init_caflisch()
ff_cache[forcefield] = {}
res = ff_cache[forcefield]
ifname = forcefield + "-caflisch.dat"
ifile = pkg_resources.resource_stream(__name__, ifname)
for line in tools.conffile(ifile):
ff_type, cal_type = (int(x) for x in line.split())
if ff_type in res:
raise RuntimeError("duplicate type")
if cal_type != 0:
res[ff_type] = caflisch_dat[cal_type]
else:
res[ff_type] = None
def read_corr(ifile):
res = []
for line in conffile(ifile):
res.append([int(x)-1 for x in line.split()])
assert len(res[-1]) == 2
return res