def detect_ffatypes(self, ffatypes=None, ffatype_rules=None, ffatype_level=None):
'''
Define atom types by explicitely giving them through the
ffatypes keyword, defining atype rules using the ATSELECT
language implemented in Yaff (see the Yaff documentation at
http://molmod.github.io/yaff/ug_atselect.html) or by specifying
the ffatype_level employing the built-in routine in QuickFF.
'''
numbers = np.array([pt[symbol].number for symbol in self.structure.get_chemical_symbols()])
if self.structure.cell is None:
system = System(numbers, self.structure.positions.copy()*angstrom)
else:
system = System(numbers, self.structure.positions.copy()*angstrom, rvecs=self.structure.cell*angstrom)
system.detect_bonds()
if not sum([ffatypes is None, ffatype_rules is None, ffatype_level is None]) == 2:
raise IOError('Exactly one of ffatypes, ffatype_rules and ffatype_level should be defined')
if ffatypes is not None:
assert ffatype_rules is None, 'ffatypes and ffatype_rules cannot be defined both'
system.ffatypes = ffatypes
system.ffatype_ids = None
system._init_derived_ffatypes()
if ffatype_rules is not None:
system.detect_ffatypes(ffatype_rules)
if ffatype_level is not None:
set_ffatypes(system, ffatype_level)
self.ffatypes = system.ffatypes.copy()
self.ffatype_ids = system.ffatype_ids.copy()
def main():
options, fns = parse()
#define logger
if options.silent:
log.set_level('silent')
else:
if options.very_verbose:
log.set_level('highest')
elif options.verbose:
log.set_level('high')
if options.logfile is not None and isinstance(options.logfile, str):
log.write_to_file(options.logfile)
with log.section('QFF', 1, timer='Initializing'):
log.dump('Initializing system')
#read system and ab initio reference
system = None
energy = 0.0
grad = None
hess = None
rvecs = None
for fn in fns:
if fn.endswith('.fchk') or fn.endswith('.xml'):
numbers, coords, energy, grad, hess, masses, rvecs, pbc = read_abinitio(
fn)
if system is None:
system = System(numbers,
coords,
rvecs=rvecs,
charges=None,
radii=None,
masses=masses)
else:
system.pos = coords.copy()
system.cell = Cell(rvecs)
system.numbers = numbers.copy()
if masses is not None: system.masses = masses.copy()
system._init_derived()
elif fn.endswith('.chk'):
sample = load_chk(fn)
if 'energy' in sample.keys(): energy = sample['energy']
if 'grad' in sample.keys(): grad = sample['grad']
elif 'gradient' in sample.keys(): grad = sample['gradient']
if 'hess' in sample.keys(): hess = sample['hess']
elif 'hessian' in sample.keys(): hess = sample['hessian']
if system is None:
system = System.from_file(fn)
else:
if 'pos' in sample.keys(): system.pos = sample['pos']
elif 'coords' in sample.keys():
system.pos = sample['coords']
if 'rvecs' in sample.keys():
system.cell = Cell(sample['rvecs'])
elif 'cell' in sample.keys():
system.cell = Cell(sample['cell'])
if 'bonds' in sample.keys(): system.bonds = sample['bonds']
if 'ffatypes' in sample.keys():
system.ffatypes = sample['ffatypes']
if 'ffatype_ids' in sample.keys():
system.ffatype_ids = sample['ffatype_ids']
system._init_derived()
else:
raise NotImplementedError('File format for %s not supported' %
fn)
assert system is not None, 'No system could be defined from input'
assert grad is not None, 'No ab initio gradient found in input'
assert hess is not None, 'No ab initio hessian found in input'
#complete the system information
if system.bonds is None: system.detect_bonds()
if system.masses is None: system.set_standard_masses()
if system.ffatypes is None:
if options.ffatypes in ['low', 'medium', 'high', 'highest']:
guess_ffatypes(system, options.ffatypes)
elif options.ffatypes is not None:
raise NotImplementedError(
'Guessing atom types from %s not implemented' %
options.ffatypes)
else:
raise AssertionError('No atom types defined')
#construct ab initio reference
ai = SecondOrderTaylor('ai',
coords=system.pos.copy(),
energy=energy,
grad=grad,
hess=hess,
pbc=pbc)
#detect a priori defined contributions to the force field
refs = []
if options.ei is not None:
if rvecs is None:
ff = ForceField.generate(system,
options.ei,
rcut=50 * angstrom)
else:
ff = ForceField.generate(system,
options.ei,
rcut=20 * angstrom,
alpha_scale=3.2,
gcut_scale=1.5,
smooth_ei=True)
refs.append(YaffForceField('EI', ff))
if options.vdw is not None:
ff = ForceField.generate(system, options.vdw, rcut=20 * angstrom)
refs.append(YaffForceField('vdW', ff))
if options.covres is not None:
ff = ForceField.generate(system, options.covres)
refs.append(YaffForceField('Cov res', ff))
#define quickff program
assert options.program_mode in allowed_programs, \
'Given program mode %s not allowed. Choose one of %s' %(
options.program_mode,
', '.join([prog for prog in allowed_programs if not prog=='BaseProgram'])
)
mode = program_modes[options.program_mode]
only_traj = 'PT_ALL'
if options.only_traj is not None: only_traj = options.only_traj.split(',')
program = mode(system,
ai,
ffrefs=refs,
fn_traj=options.fn_traj,
only_traj=only_traj,
plot_traj=options.ener_traj,
xyz_traj=options.xyz_traj,
suffix=options.suffix)
#run program
program.run()
def qff(args=None):
if args is None:
args = qff_parse_args()
else:
args = qff_parse_args(args)
#define logger
verbosity = None
if args.silent:
verbosity = 'silent'
else:
if args.very_verbose:
verbosity = 'highest'
elif args.verbose:
verbosity = 'high'
#get settings
kwargs = {
'fn_traj': args.fn_traj,
'only_traj': args.only_traj,
'program_mode': args.program_mode,
'plot_traj': args.plot_traj,
'xyz_traj': args.xyz_traj,
'suffix': args.suffix,
'log_level': verbosity,
'log_file': args.logfile,
'ffatypes': args.ffatypes,
'ei': args.ei,
'ei_rcut': args.ei_rcut,
'vdw': args.vdw,
'vdw_rcut': args.vdw_rcut,
'covres': args.covres,
}
settings = Settings(fn=args.config_file, **kwargs)
with log.section('INIT', 1, timer='Initializing'):
log.dump('Initializing system')
#read system and ab initio reference
system = None
energy = 0.0
grad = None
hess = None
pbc = None
rvecs = None
for fn in args.fn:
if fn.endswith('.fchk') or fn.endswith('.xml'):
numbers, coords, energy, grad, hess, masses, rvecs, pbc = read_abinitio(
fn)
if system is None:
system = System(numbers,
coords,
rvecs=rvecs,
charges=None,
radii=None,
masses=masses)
else:
system.pos = coords.copy()
system.cell = Cell(rvecs)
system.numbers = numbers.copy()
if masses is not None: system.masses = masses.copy()
system._init_derived()
elif fn.endswith('.chk'):
sample = load_chk(fn)
if 'energy' in list(sample.keys()): energy = sample['energy']
if 'grad' in list(sample.keys()): grad = sample['grad']
elif 'gradient' in list(sample.keys()):
grad = sample['gradient']
if 'hess' in list(sample.keys()): hess = sample['hess']
elif 'hessian' in list(sample.keys()): hess = sample['hessian']
if 'rvecs' in list(sample.keys()): pbc = [1, 1, 1]
else: pbc = [0, 0, 0]
if system is None:
system = System.from_file(fn)
else:
if 'pos' in list(sample.keys()): system.pos = sample['pos']
elif 'coords' in list(sample.keys()):
system.pos = sample['coords']
if 'rvecs' in list(sample.keys()):
system.cell = Cell(sample['rvecs'])
elif 'cell' in list(sample.keys()):
system.cell = Cell(sample['cell'])
if 'bonds' in list(sample.keys()):
system.bonds = sample['bonds']
if 'ffatypes' in list(sample.keys()):
system.ffatypes = sample['ffatypes']
if 'ffatype_ids' in list(sample.keys()):
system.ffatype_ids = sample['ffatype_ids']
system._init_derived()
else:
raise NotImplementedError('File format for %s not supported' %
fn)
assert system is not None, 'No system could be defined from input'
assert grad is not None, 'No ab initio gradient found in input'
assert hess is not None, 'No ab initio hessian found in input'
#complete the system information
if system.bonds is None: system.detect_bonds()
if system.masses is None: system.set_standard_masses()
if system.ffatypes is None:
if settings.ffatypes is not None:
set_ffatypes(system, settings.ffatypes)
else:
raise AssertionError('No atom types defined')
if settings.do_hess_negfreq_proj:
log.dump(
'Projecting negative frequencies out of the mass-weighted hessian.'
)
with log.section('SYS', 3, 'Initializing'):
hess = project_negative_freqs(hess, system.masses)
#construct ab initio reference
ai = SecondOrderTaylor('ai',
coords=system.pos.copy(),
energy=energy,
grad=grad,
hess=hess,
pbc=pbc)
#detect a priori defined contributions to the force field
refs = []
if settings.ei is not None:
if rvecs is None:
if settings.ei_rcut is None:
rcut = 50 * angstrom
else:
rcut = settings.ei_rcut
ff = ForceField.generate(system, settings.ei, rcut=rcut)
else:
if settings.ei_rcut is None:
rcut = 20 * angstrom
else:
rcut = settings.ei_rcut
ff = ForceField.generate(system,
settings.ei,
rcut=rcut,
alpha_scale=3.2,
gcut_scale=1.5,
smooth_ei=True)
refs.append(YaffForceField('EI', ff))
if settings.vdw is not None:
ff = ForceField.generate(system,
settings.vdw,
rcut=settings.vdw_rcut)
refs.append(YaffForceField('vdW', ff))
if settings.covres is not None:
ff = ForceField.generate(system, settings.covres)
refs.append(YaffForceField('Cov res', ff))
#define quickff program
assert settings.program_mode in allowed_programs, \
'Given program mode %s not allowed. Choose one of %s' %(
settings.program_mode,
', '.join([prog for prog in allowed_programs if not prog=='BaseProgram'])
)
mode = program_modes[settings.program_mode]
program = mode(system, ai, settings, ffrefs=refs)
#run program
program.run()
return program