def _save_unique_conformer(ret,
thy_info,
cnf_save_fs,
locs,
saddle=False,
zma_locs=(0, )):
""" Save the conformer in the filesystem
"""
# Set the path to the conformer save filesystem
cnf_save_path = cnf_save_fs[-1].path(locs)
# Unpack the ret object and obtain the prog and method
inf_obj, inp_str, out_str = ret
prog = inf_obj.prog
method = inf_obj.method
# Read the energy and geom from the output
ene = elstruct.reader.energy(prog, method, out_str)
geo = elstruct.reader.opt_geometry(prog, out_str)
zma = elstruct.reader.opt_zmatrix(prog, out_str)
# Read the tra and graph
if saddle:
ts_min_cnf_locs, ts_min_path = filesys.mincnf.min_energy_conformer_locators(
cnf_save_fs, thy_info)
ts_min_zma_fs = fs.manager(ts_min_path, 'ZMATRIX')
print('ts_min_path test:', ts_min_path)
tra = ts_min_zma_fs[-1].file.transformation.read(zma_locs)
print('zma_locs test:', zma_locs)
rct_gra = ts_min_zma_fs[-1].file.reactant_graph.read(zma_locs)
# Build the conformer filesystem and save the structural info
print(" - Geometry is unique. Saving...")
print(" - Save path: {}".format(cnf_save_path))
cnf_save_fs[-1].create(locs)
cnf_save_fs[-1].file.geometry_info.write(inf_obj, locs)
cnf_save_fs[-1].file.geometry_input.write(inp_str, locs)
cnf_save_fs[-1].file.energy.write(ene, locs)
cnf_save_fs[-1].file.geometry.write(geo, locs)
# Build the zma filesystem and save the z-matrix
zma_save_fs = fs.manager(cnf_save_path, 'ZMATRIX')
zma_save_fs[-1].create(zma_locs)
zma_save_fs[-1].file.geometry_info.write(inf_obj, zma_locs)
zma_save_fs[-1].file.geometry_input.write(inp_str, zma_locs)
zma_save_fs[-1].file.zmatrix.write(zma, zma_locs)
# Save the tra and gra for a saddle
if saddle:
zma_save_fs[-1].file.transformation.write(tra, zma_locs)
zma_save_fs[-1].file.reactant_graph.write(rct_gra, zma_locs)
# Saving the energy to a SP filesystem
print(" - Saving energy of unique geometry...")
sp_save_fs = autofile.fs.single_point(cnf_save_path)
sp_save_fs[-1].create(thy_info[1:4])
sp_save_fs[-1].file.input.write(inp_str, thy_info[1:4])
sp_save_fs[-1].file.info.write(inf_obj, thy_info[1:4])
sp_save_fs[-1].file.energy.write(ene, thy_info[1:4])
def add_zma_inp():
""" Add the zma input files using geo inputs
"""
cnf_managers = fs.iterate_managers(PFX, ['REACTION', 'THEORY', 'TRANSITION STATE'],
'CONFORMER')
for cnf_fs in cnf_managers:
if cnf_fs is not None:
print()
for locs in cnf_fs[-1].existing():
cnf_path = cnf_fs[-1].path(locs)
# zma_fs = fs.manager(cnf_path, 'ZMATRIX')
if cnf_fs[-1].file.geometry_input.exists(locs):
inp_str = cnf_fs[-1].file.geometry_input.read(locs)
print('FOUND INPUT')
print(cnf_fs[-1].path(locs))
break
for locs in cnf_fs[-1].existing():
cnf_path = cnf_fs[-1].path(locs)
zma_fs = fs.manager(cnf_path, 'ZMATRIX')
zma_path = zma_fs[-1].path([0])
if not zma_fs[-1].file.geometry_input.exists([0]):
print('WRITING INPUT')
print(zma_path)
# zma_fs = fs.manager(cnf_path, 'ZMATRIX')
zma_fs[-1].file.geometry_input.write(inp_str, [0])
else:
print('INPUT GOOD')
print(zma_path)
def symmetry_factor(pf_filesystems, pf_models, spc_dct_i, rotors,
frm_bnd_keys=(), brk_bnd_keys=()):
""" Calculate the symmetry factor for a species
Note: ignoring for saddle pts the possibility that two configurations
differ only in their torsional values.
As a result, the symmetry factor is a lower bound of the true value
"""
if 'sym_factor' in spc_dct_i:
sym_factor = spc_dct_i['sym_factor']
print(' - Reading symmetry number input by user:'******'sym']
# Obtain geometry, energy, and symmetry filesystem
[cnf_fs, cnf_path, min_cnf_locs, _, _] = pf_filesystems['sym']
geo = cnf_fs[-1].file.geometry.read(min_cnf_locs)
# Obtain the external symssetry number
ext_sym = automol.geom.external_symmetry_factor(geo)
# Obtain the internal symmetry number using some routine
if sym_model == 'sampling':
# Set up the symmetry filesystem
sym_fs = fs.manager(cnf_path, 'SYMMETRY')
sym_geos = [geo]
sym_geos += [sym_fs[-1].file.geometry.read(locs)
for locs in sym_fs[-1].existing()]
# Obtain the internal
if rotors:
print(' - Determining internal sym number ',
'using sampling routine.')
int_sym = int_sym_num_from_sampling(
sym_geos,
frm_bnd_keys=frm_bnd_keys,
brk_bnd_keys=brk_bnd_keys)
else:
print(' - No torsions, internal sym is 1.0')
int_sym = 1.0
else:
print('No symmetry model requested, ',
'setting internal sym factor to 1.0')
int_sym = 1.0
# Obtain overall number
sym_factor = ext_sym * int_sym
# Reduce sym factor using rotor symmetries
sym_factor = tors_reduced_sym_factor(sym_factor, rotors)
# print('sym_factor test:', sym_factor)
return sym_factor
def zma_fs_from_prefix(prefix, zma_idxs=(0, )):
""" Build a zma filesys object
"""
zma_fs = fs.manager(prefix, 'ZMATRIX')
zma_fs[-1].create(zma_idxs)
zma_path = zma_fs[-1].path(zma_idxs)
return zma_fs, zma_path
def example2():
"""
Example 2: Get the manager for a specific part of the file system
"""
cnf_fs = fs.manager(PFX, [('SPECIES', ['InChI=1S/HO2/c1-2/h1H', 0, 2]),
('THEORY', ['wb97xd', '6-31g*', 'U'])],
'CONFORMER')
print(cnf_fs[0].path())
def all_rxn_bnd_keys(cnf_fs, cnf_locs, zma_locs=(0, )):
""" get bond broken and formed keys for a transition state
"""
cnf_path = cnf_fs[-1].path(cnf_locs)
zma_fs = fs.manager(cnf_path, 'ZMATRIX')
tra = zma_fs[-1].file.transformation.read(zma_locs)
frm_bnd_keys, brk_bnd_keys = tra
print('rxn keys')
print(frm_bnd_keys)
print(brk_bnd_keys)
return frm_bnd_keys, brk_bnd_keys
def add_zma_trans():
""" Add the zma input files using geo inputs
"""
cnf_managers = fs.iterate_managers(PFX, ['REACTION', 'THEORY', 'TRANSITION STATE'],
'CONFORMER')
for cnf_fs in cnf_managers:
if cnf_fs is not None:
print()
gra = None
for locs in cnf_fs[-1].existing():
cnf_path = cnf_fs[-1].path(locs)
zma_fs = fs.manager(cnf_path, 'ZMATRIX')
zma_path = zma_fs[-1].path([0])
# if zma_fs[-1].file.transformation.exists([0]):
# tra = zma_fs[-1].file.transformation.read([0])
# print('FOUND TRA')
# print(zma_path)
# break
if zma_fs[-1].file.reactant_graph.exists([0]):
gra = zma_fs[-1].file.reactant_graph.read([0])
print('FOUND GRAPH')
print(zma_fs[-1].path([0]))
break
print('---')
print()
for locs in cnf_fs[-1].existing():
cnf_path = cnf_fs[-1].path(locs)
zma_fs = fs.manager(cnf_path, 'ZMATRIX')
zma_path = zma_fs[-1].path([0])
# if not zma_fs[-1].file.transformation.exists([0]):
if not zma_fs[-1].file.reactant_graph.exists([0]):
print('WRITING GRA AT CONF')
print(zma_path)
zma_fs = fs.manager(cnf_path, 'ZMATRIX')
# zma_fs[-1].file.transformation.write(tra, [0])
zma_fs[-1].file.reactant_graph.write(gra, [0])
else:
print('GRA GOOD')
print(zma_path)
def rxn_bnd_keys2(path, zma_locs=(0, )):
""" get bond broken and formed keys for a transition state
"""
print('zma path', path)
zma_fs = fs.manager(path, 'ZMATRIX')
tra = zma_fs[-1].file.transformation.read(zma_locs)
frm_bnd_keys, brk_bnd_keys = tra
if frm_bnd_keys:
frm_bnd_keys = next(iter(frm_bnd_keys))
if brk_bnd_keys:
brk_bnd_keys = next(iter(brk_bnd_keys))
return frm_bnd_keys, brk_bnd_keys
def _save_sym_indistinct_conformer(geo, cnf_save_fs, cnf_tosave_locs,
cnf_saved_locs):
""" Save a structure into the SYM directory of a conformer
"""
# Set the path to the previously saved conformer under which
# we will save the new conformer that shares a structure
cnf_save_path = cnf_save_fs[-1].path(cnf_saved_locs)
# Build the sym file sys
sym_save_fs = fs.manager(cnf_save_path, 'SYMMETRY')
sym_save_path = cnf_save_fs[-1].path(cnf_saved_locs)
print(" - Saving structure in a sym directory at path {}".format(
sym_save_path))
sym_save_fs[-1].create(cnf_tosave_locs)
sym_save_fs[-1].file.geometry.write(geo, cnf_tosave_locs)
# zma_path = zma_fs[-1].path([0])
#
# # # Now that we've written the z-matrix to the new location, we can
# # # remove the old one
# # zma_df.removable = True
# # zma_df.remove(cnf_locs)
# Lastly, write the zmatrix files for the z-matrix guess
for zma_fs in itertools.chain(
fs.iterate_managers(SAVE_PFX, ['REACTION', 'THEORY'], 'ZMATRIX')):
if zma_fs[-1].exists([0]):
path = zma_fs[-1].path([0])
print(path)
scan_fs = fs.manager(path, 'SCAN')
scan_locs_lst = sorted(scan_fs[-1].existing())
if scan_locs_lst:
scan_locs = scan_locs_lst[0]
scan_path = scan_fs[-1].path(scan_locs)
print(scan_locs)
zma = scan_fs[-1].file.zmatrix.read(scan_locs)
zma_fs[-1].file.zmatrix.write(zma, [0])
print('zmatrix written!')
else:
zma_fs[0].removable = True
zma_fs[0].remove()
def save_saddle_point(opt_ret,
hess_ret,
freqs,
imags,
mod_thy_info,
cnf_save_fs,
ts_save_fs,
ts_save_path,
frm_bnd_keys,
brk_bnd_keys,
rcts_gra,
zma_locs=(0, )):
""" Optimize the transition state structure obtained from the grid search
"""
# Read the geom, energy, and Hessian from output
opt_inf_obj, opt_inp_str, opt_out_str = opt_ret
opt_prog = opt_inf_obj.prog
opt_method = opt_inf_obj.method
ene = elstruct.reader.energy(opt_prog, opt_method, opt_out_str)
geo = elstruct.reader.opt_geometry(opt_prog, opt_out_str)
zma = elstruct.reader.opt_zmatrix(opt_prog, opt_out_str)
print('TS Geometry:')
print(automol.geom.string(geo))
print()
# Build new zma using x2z and new torsion coordinates
# zma = automol.geometry.zmatrix(
# geo, ts_bnd=(frm_bnd_keys, brk_bnd_keys))
print(" - Reading hessian from output...")
hess_inf_obj, hess_inp_str, hess_out_str = hess_ret
hess_prog = hess_inf_obj.prog
hess = elstruct.reader.hessian(hess_prog, hess_out_str)
freqs = sorted([-1.0 * val for val in imags] + freqs)
print('TS freqs: {}'.format(' '.join(str(freq) for freq in freqs)))
# Save the information into the filesystem
print(" - Saving...")
print(" - Save path: {}".format(ts_save_path))
# Save geom in the upper theory/TS layer
ts_save_fs[0].file.geometry.write(geo)
# Save this structure as first conformer
locs = [autofile.schema.generate_new_conformer_id()]
cnf_save_fs[-1].create(locs)
cnf_save_fs[-1].file.geometry_info.write(opt_inf_obj, locs)
cnf_save_fs[-1].file.geometry_input.write(opt_inp_str, locs)
cnf_save_fs[-1].file.hessian_info.write(hess_inf_obj, locs)
cnf_save_fs[-1].file.hessian_input.write(hess_inp_str, locs)
cnf_save_fs[-1].file.energy.write(ene, locs)
cnf_save_fs[-1].file.geometry.write(geo, locs)
cnf_save_fs[-1].file.hessian.write(hess, locs)
cnf_save_fs[-1].file.harmonic_frequencies.write(freqs, locs)
cnf_save_path = cnf_save_fs[-1].path(locs)
# Save the zmatrix information in a zma filesystem
cnf_save_path = cnf_save_fs[-1].path(locs)
zma_save_fs = fs.manager(cnf_save_path, 'ZMATRIX')
zma_save_fs[-1].create(zma_locs)
zma_save_fs[-1].file.geometry_info.write(opt_inf_obj, zma_locs)
zma_save_fs[-1].file.geometry_input.write(opt_inp_str, zma_locs)
zma_save_fs[-1].file.zmatrix.write(zma, zma_locs)
# Save the form and break keys in the filesystem
tra = (frozenset({frm_bnd_keys}), frozenset({brk_bnd_keys}))
zma_save_fs[-1].file.transformation.write(tra, zma_locs)
zma_save_fs[-1].file.reactant_graph.write(rcts_gra, zma_locs)
# Save the energy in a single-point filesystem
print(" - Saving energy...")
sp_save_fs = autofile.fs.single_point(cnf_save_path)
sp_save_fs[-1].create(mod_thy_info[1:4])
sp_save_fs[-1].file.input.write(opt_inp_str, mod_thy_info[1:4])
sp_save_fs[-1].file.info.write(opt_inf_obj, mod_thy_info[1:4])
sp_save_fs[-1].file.energy.write(ene, mod_thy_info[1:4])
enes = [cnf_fs[-1].file.energy.read(locs) for locs in locs_lst]
geo_ene_lst = list(zip(geos, enes))
cls_idxs_lst = (
equivalence_class_indices(geo_ene_lst, equivalent_geometry_and_energy))
cls_locs_lsts = [
list(map(locs_lst.__getitem__, cls_idxs)) for cls_idxs in cls_idxs_lst]
rep_locs_lst = list(map(conformer_rep_selector(cnf_fs), cls_locs_lsts))
for rep_locs, cls_locs_lst in zip(rep_locs_lst, cls_locs_lsts):
rep_path = cnf_fs[-1].path(rep_locs)
print(rep_path)
sym_fs = fs.manager(rep_path, 'SYMMETRY')
print(sym_fs[0].path())
for locs in cls_locs_lst:
print(locs)
geo = cnf_fs[-1].file.geometry.read(locs)
sym_fs[-1].create(locs)
sym_fs[-1].file.geometry.write(geo, locs)
# WARNING!! THIS PART IS REMOVING STUFF!!
# (Removes conformer directories that are now redundant)
if locs != rep_locs:
print('removing ...')
cnf_fs[-1].removable = True
cnf_fs[-1].remove(locs)
def read_hr_pot(tors_names,
tors_grids,
cnf_save_path,
mod_tors_ene_info,
ref_ene,
constraint_dct,
read_geom=False,
read_grad=False,
read_hess=False,
read_zma=False):
""" Get the potential for a hindered rotor
"""
# Build initial lists for storing potential energies and Hessians
grid_points, grid_vals = set_scan_dims(tors_grids)
pot, geoms, grads, hessians, zmas, paths = {}, {}, {}, {}, {}, {}
# Set up filesystem information
zma_fs = fs.manager(cnf_save_path, 'ZMATRIX')
zma_path = zma_fs[-1].path([0])
if constraint_dct is None:
scn_fs = autofile.fs.scan(zma_path)
else:
scn_fs = autofile.fs.cscan(zma_path)
# Read the energies and Hessians from the filesystem
for point, vals in zip(grid_points, grid_vals):
locs = [tors_names, vals]
if constraint_dct is not None:
locs = [constraint_dct] + locs
ene = read_tors_ene(scn_fs, locs, mod_tors_ene_info)
if ene is not None:
pot[point] = (ene - ref_ene) * phycon.EH2KCAL
else:
pot[point] = -10.0
# print('path test in read_hr_pot:', scn_fs[-1].path(locs))
if read_geom:
if scn_fs[-1].file.geometry.exists(locs):
geoms[point] = scn_fs[-1].file.geometry.read(locs)
else:
geoms[point] = None
if read_grad:
if scn_fs[-1].file.gradient.exists(locs):
grads[point] = scn_fs[-1].file.gradient.read(locs)
else:
grads[point] = None
if read_hess:
if scn_fs[-1].file.hessian.exists(locs):
hessians[point] = scn_fs[-1].file.hessian.read(locs)
else:
hessians[point] = None
if read_zma:
if scn_fs[-1].file.zmatrix.exists(locs):
zmas[point] = scn_fs[-1].file.zmatrix.read(locs)
else:
zmas[point] = None
paths[point] = scn_fs[-1].path(locs)
return pot, geoms, grads, hessians, zmas, paths
""" Script for cycling through reactions and testing Yuri's z-matrix code on
them
"""
import automol
from autofile import fs
# PFX = './TMP/'
PFX = '/lcrc/project/PACC/AutoMech/data/save/'
RXN_FS = fs.manager(PFX, 'REACTION')
FORWARD_COUNT = 0
BACKWARD_COUNT = 0
OVERLAP_COUNT = 0
FAIL_COUNT = 0
fails = []
for rxn_locs, in fs.iterate_locators(PFX, ['REACTION']):
# print('HERE')
(rct_ichs, prd_ichs), _, _, _ = rxn_locs
rct_gras = list(map(automol.inchi.graph, rct_ichs))
prd_gras = list(map(automol.inchi.graph, prd_ichs))
rct_gras = list(map(automol.graph.without_stereo_parities, rct_gras))
prd_gras = list(map(automol.graph.without_stereo_parities, prd_gras))
rct_gras = list(map(automol.graph.explicit, rct_gras))
prd_gras = list(map(automol.graph.explicit, prd_gras))
rct_smis = list((automol.inchi.smiles(ich) for ich in rct_ichs))
def _ts_geo_viable(zma, cnf_save_fs, rxn_class, mod_thy_info, zma_locs=(0, )):
""" Perform a series of checks to assess the viability
of a transition state geometry prior to saving
"""
# Initialize viable
viable = True
# Obtain the min-ene zma and bond keys
min_cnf_locs, cnf_save_path = filesys.mincnf.min_energy_conformer_locators(
cnf_save_fs, mod_thy_info)
zma_save_fs = fs.manager(cnf_save_path, 'ZMATRIX')
ref_zma = zma_save_fs[-1].file.zmatrix.read(zma_locs)
# Read the form and broken keys from the min conf
# frm_bnd_keys, brk_bnd_keys = tsprep.rxn_bnd_keys(
frm_bnd_keys, brk_bnd_keys = tsprep.all_rxn_bnd_keys(cnf_save_fs,
min_cnf_locs,
zma_locs=zma_locs)
# Use the idxs to set the forming and breaking bond names
# if frm_bnd_keys:
# frm_name = automol.zmatrix.bond_key_from_idxs(
# zma, frm_bnd_keys)
# ts_bnd1, ts_bnd2 = min(frm_bnd_keys), max(frm_bnd_keys)
# else:
# frm_name = ''
# ts_bnd1, ts_bnd2 = None, None
# if brk_bnd_keys:
# brk_name = automol.zmatrix.bond_key_from_idxs(
# zma, brk_bnd_keys)
# else:
# brk_name = ''
# print('frm_name', frm_name)
# print('brk_name', brk_name)
# Calculate the distance of bond being formed
# cnf_dct = automol.zmatrix.values(zma)
# ref_dct = automol.zmatrix.values(ref_zma)
cnf_geo = automol.zmatrix.geometry(zma)
ref_geo = automol.zmatrix.geometry(ref_zma)
cnf_dist_lst = []
ref_dist_lst = []
bnd_key_lst = []
cnf_ang_lst = []
ref_ang_lst = []
for frm_bnd_key in frm_bnd_keys:
print('frm_bnd_key test:', frm_bnd_key)
frm_idx1, frm_idx2 = list(frm_bnd_key)
cnf_dist = automol.geom.distance(cnf_geo, frm_idx1, frm_idx2)
ref_dist = automol.geom.distance(ref_geo, frm_idx1, frm_idx2)
cnf_dist_lst.append(cnf_dist)
ref_dist_lst.append(ref_dist)
bnd_key_lst.append(frm_bnd_key)
for brk_bnd_key in brk_bnd_keys:
brk_idx1, brk_idx2 = list(brk_bnd_key)
cnf_dist = automol.geom.distance(cnf_geo, brk_idx1, brk_idx2)
ref_dist = automol.geom.distance(ref_geo, brk_idx1, brk_idx2)
cnf_dist_lst.append(cnf_dist)
ref_dist_lst.append(ref_dist)
bnd_key_lst.append(brk_bnd_key)
for frm_bnd_key in frm_bnd_keys:
for brk_bnd_key in brk_bnd_keys:
for frm_idx in frm_bnd_key:
for brk_idx in brk_bnd_key:
if frm_idx == brk_idx:
idx2 = frm_idx
idx1 = list(frm_bnd_key - frozenset({idx2}))[0]
idx3 = list(brk_bnd_key - frozenset({idx2}))[0]
cnf_ang = automol.geom.central_angle(
cnf_geo, idx1, idx2, idx3)
ref_ang = automol.geom.central_angle(
ref_geo, idx1, idx2, idx3)
cnf_ang_lst.append(cnf_ang)
ref_ang_lst.append(ref_ang)
# cnf_dist = cnf_dct.get(frm_name, None)
# ref_dist = ref_dct.get(frm_name, None)
# if cnf_dist is None:
# cnf_dist = cnf_dct.get(brk_name, None)
# if ref_dist is None:
# ref_dist = ref_dct.get(brk_name, None)
print('bnd_key_list', bnd_key_lst)
print('conf_dist', cnf_dist_lst)
print('ref_dist', ref_dist_lst)
print('conf_angle', cnf_ang_lst)
print('ref_angle', ref_ang_lst)
# # Calculate the central angle of reacting moiety of zma
# cnf_angle = geomprep.calc_rxn_angle(
# zma, frm_bnd_keys, brk_bnd_keys, rxn_class)
# ref_angle = geomprep.calc_rxn_angle(
# ref_zma, frm_bnd_keys, brk_bnd_keys, rxn_class)
# print('conf_angle', cnf_angle)
# print('ref_angle', ref_angle)
# Set the maximum allowed displacement for a TS conformer
max_disp = 0.6
# would be better to check for bond forming length in bond scission with ring forming
if 'addition' in rxn_class:
max_disp = 0.8
if 'abstraction' in rxn_class:
# this was 1.4 - SJK reduced it to work for some OH abstractions
max_disp = 1.0
# Check forming bond angle similar to ini config
if 'elimination' not in rxn_class:
for ref_angle, cnf_angle in zip(ref_ang_lst, cnf_ang_lst):
if abs(cnf_angle - ref_angle) > .44:
print(
" - Transition State conformer has",
"diverged from original structure of",
"angle {:.3f} with angle {:.3f}".format(
ref_angle, cnf_angle))
viable = False
symbols = automol.geom.symbols(cnf_geo)
lst_info = zip(ref_dist_lst, cnf_dist_lst, bnd_key_lst)
for ref_dist, cnf_dist, bnd_key in lst_info:
if 'add' in rxn_class or 'abst' in rxn_class:
bnd_key1, bnd_key2 = min(list(bnd_key)), max(list(bnd_key))
symb1 = symbols[bnd_key1]
symb2 = symbols[bnd_key2]
if bnd_key in frm_bnd_keys:
# Check if radical atom is closer to some atom
# other than the bonding atom
cls = geomprep.is_atom_closest_to_bond_atom(
zma, bnd_key2, cnf_dist)
if not cls:
print(
" - Transition State conformer has",
"diverged from original structure of",
"dist {:.3f} with dist {:.3f}".format(
ref_dist, cnf_dist))
print(' - Radical atom now has a new nearest neighbor')
viable = False
# check forming bond distance
if abs(cnf_dist - ref_dist) > max_disp:
print(
" - Transition State conformer has",
"diverged from original structure of",
"dist {:.3f} with dist {:.3f}".format(
ref_dist, cnf_dist))
viable = False
# Check distance relative to equi. bond
if (symb1, symb2) in bnd.LEN_DCT:
equi_bnd = bnd.LEN_DCT[(symb1, symb2)]
elif (symb2, symb1) in bnd.LEN_DCT:
equi_bnd = bnd.LEN_DCT[(symb2, symb1)]
else:
equi_bnd = 0.0
displace_from_equi = cnf_dist - equi_bnd
dchk1 = abs(cnf_dist - ref_dist) > 0.1
dchk2 = displace_from_equi < 0.2
if dchk1 and dchk2:
print(
" - Transition State conformer has", "converged to an",
"equilibrium structure with dist",
" {:.3f} comp with equil {:.3f}".format(
cnf_dist, equi_bnd))
viable = False
else:
# check forming/breaking bond distance
# if abs(cnf_dist - ref_dist) > 0.4:
# max disp of 0.4 causes problems for bond scission with ring forming
# not sure if setting it to 0.3 will cause problems for other cases
if abs(cnf_dist - ref_dist) > 0.3:
print(
" - Transition State conformer has",
"diverged from original structure of",
"dist {:.3f} with dist {:.3f}".format(ref_dist, cnf_dist))
viable = False
return viable
