
# import numpy as np

from quickff.program import Program
from quickff.system import System
from quickff.model import Model


system = System.from_files(['qff_inputs/ch4.fchk', 'qff_inputs/ch4.h5'], ei_path='')
system.read_uff_vdw() # doesn't seem to affect much with CH4
system.guess_ffatypes('low')
system.determine_ics_from_topology()


model = Model.from_system(system,
                          ei_pot_kind='HarmPoint',
                          vdw_pot_kind='HarmLJ',
                          ic_ids=['bonds', 'bends'],
                          ei_scales=[0.0,0.0,0.5,1.0],
                          vdw_scales=[0.0,0.0,0.5,1.0]
                          )

#initialize and run program
program = Program(system, model)
program.run()
