def _decode_atom(self, obj):
kwargs = {}
for key in ["element", "coords", "flag", "name", "tags"]:
kwargs[key] = obj[key]
rv = Atom(**kwargs)
rv._rank = obj["_rank"]
return rv
def __init__(self, filename, get_all=False, just_geom=True):
"""
:filename: a file name or a tuple(file_name, file_extension, IOstream)
:get_all: if true, optimization steps are also saved in
self.other['all_geom']; otherwise only saves last geometry
:just_geom: if true, does not store other information, such as
frequencies, only what is needed to construct a Geometry() obj
"""
if isinstance(filename, str):
self.name, self.file_ext = filename.rsplit('.', 1)
else:
self.name, self.file_ext = filename[:2]
filename = filename[2]
self.file_type = ''
self.comment = ''
self.atoms = []
self.all_geom = None
self.other = {}
try:
parser = cclib.io.ccopen(filename)
data = parser.parse()
self.file_type = str(parser).split()[0].split('.')[-1]
self.other = data.__dict__
except AttributeError:
if self.file_ext == 'com':
self.file_type = 'Gaussian'
self.read_com(filename)
return
for key in self.other:
print(key)
print(self.other[key])
for i, (n, c) in enumerate(zip(data.atomnos, data.atomcoords[-1])):
self.atoms += [Atom(element=ELEMENTS[n], coords=c, name=i + 1)]
if len(data.atomcoords) == 1:
# if > 1, there are more geometries to handle
del self.other['atomnos']
del self.other['atomcoords']
elif get_all:
# only handle them if get_all is true
self.all_geom = []
for i, coords in enumerate(data.atomcoords[:-1]):
atoms = []
for j, (n, c) in enumerate(zip(data.atomnos, coords)):
self.atoms += [
Atom(element=ELEMENTS[n], coords=c, name=j + 1)
]
self.all_geoms += [atoms]
# cclib doesn't store XYZ file comments
if self.file_type == 'XYZ':
self.read_xyz(filename)
# Grab things cclib doesn't from log files
if self.file_type == 'Gaussian' and self.file_ext == 'log':
self.read_log(filename)
# fix naming conventions
self.other = self.fix_names(self.other)
return
def new_atom(self):
element = ChangeElementMouseMode.element
adjust_bonds = True
vsepr = ChangeElementMouseMode.vsepr
if vsepr == "do not change":
vsepr = False
elif vsepr == "linear (1 bond)":
vsepr = "linear 1"
elif vsepr == "linear (2 bonds)":
vsepr = "linear 2"
elif vsepr == "trigonal planar (2 bonds)":
vsepr = "bent 2 planar"
elif vsepr == "tetrahedral (2 bonds)":
vsepr = "bent 2 tetrahedral"
elif vsepr == "tetrahedral (3 bonds)":
vsepr = "bent 3 tetrahedral"
if vsepr:
atoms = Atom.get_shape(vsepr)
atoms[0].element = element
for atom in atoms[1:]:
atom.element = "H"
if adjust_bonds:
# this works b/c all atoms are 1 angstrom from the center
# just multiply by the distance we want
expected_dist = RADII[element] + RADII["H"]
for atom in atoms[1:]:
atom.coords *= expected_dist
for atom in atoms[1:]:
atoms[0].connected.add(atom)
atom.connected.add(atoms[0])
else:
atoms = [Atom(element=element, coords=np.zeros(3))]
rescol = ResidueCollection(atoms, name="new", refresh_connected=False)
rescol.coord_shift(self._coords)
model = self.model_selector.currentData()
if model is None:
chix = rescol.get_chimera(self.session)
self.session.models.add([chix])
apply_seqcrow_preset(chix, fallback="Ball-Stick-Endcap")
else:
res = model.new_residue("new", "a", len(model.residues) + 1)
rescol.residues[0].update_chix(res)
run(
self.session, "select add %s" %
" ".join([atom.atomspec for atom in res.atoms]))
self.delete()
def gaussian_input_from_dict(cls, json_dict, fname=None):
"""write gaussian input file to fname using info in dict
any keys (self.GAUSSIAN_*) should be strings instead of integers"""
s = ""
s += json_dict['header']
if json_dict['geometry'] is not None:
atoms = []
for atom in json_dict['geometry']:
atom_info = atom.split()
atoms.append(Atom(element=atom_info[0], coords=[float(x) for x in atom_info[1:]]))
geometry = Geometry(atoms)
for atom in geometry.atoms:
s += "%-2s %13.6f %13.6f %13.6f\n" % (atom.element, *atom.coords)
s += json_dict['footer']
if fname is not None:
with open(fname, "w") as f:
f.write(s)
return s
def read_xyz(self, f, get_all=False):
self.all_geom = []
# number of atoms
f.readline()
# comment
self.comment = f.readline().strip()
# atom info
for line in f:
line = line.strip()
if line == "":
continue
try:
int(line)
if get_all:
self.all_geom += [
(deepcopy(self.comment), deepcopy(self.atoms))
]
self.comment = f.readline().strip()
self.atoms = []
except ValueError:
line = line.split()
self.atoms += [Atom(element=line[0], coords=line[1:4])]
for i, a in enumerate(self.atoms):
a.name = str(i + 1)
if get_all:
self.all_geom += [(deepcopy(self.comment), deepcopy(self.atoms))]
def grab_coords(line):
rv = {}
for i, word in enumerate(line.split('\\')):
word = word.split(',')
if i == 0:
rv['charge'] = int(word[0])
rv['multiplicity'] = int(word[1])
rv['atoms'] = []
continue
rv['atoms'] += [Atom(element=word[0],
coords=word[1:4], name=str(i))]
return rv
def grab_coords(line):
rv = {}
for i, word in enumerate(line.split("\\")):
word = word.split(",")
if i == 0:
rv["charge"] = int(word[0])
rv["multiplicity"] = int(word[1])
rv["atoms"] = []
continue
rv["atoms"] += [
Atom(element=word[0], coords=word[1:4], name=str(i))
]
return rv
def main(args):
geom_patt = re.compile("([A-Z][a-z]*)((?:\s+-?\d+\.?\d*){3})")
float_patt = re.compile("-?\d+\.?\d*")
all_names = []
atoms = []
name = None
for i, page in enumerate(extract_pages(args.infile)):
print("parsing page {: 4d} please wait...".format(i + 1), end="\r")
for element in page:
last_line = None
if hasattr(element, "get_text"):
for line in element:
text = line.get_text()
match = geom_patt.search(text)
if not match and last_line and atoms:
name_match = geom_patt.search(name)
if name_match:
geom = Geometry(all_names[-1] + ".xyz")
geom.atoms.extend(atoms)
else:
geom = Geometry(atoms)
geom.name = name
geom.comment = name
if args.directory != "CURRENTDIR":
geom.name = os.path.join(
args.directory, geom.name)
orig_name = geom.name
i = 2
while geom.name in all_names:
geom.name = "{}_{:03d}".format(orig_name, i)
i += 1
if args.sort:
geom.refresh_connected()
geom.refresh_ranks()
geom.atoms = geom.reorder()[0]
geom.write()
all_names.append(geom.name)
atoms = []
name = None
# print()
# print(geom.name, len(geom.atoms))
# print(geom)
if match:
if not name:
name = last_line
element = match.group(1)
coords = float_patt.findall(match.group(2))
atoms.append(Atom(element, [float(c) for c in coords]))
last_line = text.strip()
def test_refresh_connected(self):
# refresh_connected should be run upon creation
mol = Geometry(TestGeometry.benz_NO2_Cl)
conn_valid = TestGeometry.benz_NO2_Cl_conn
for a, b in zip(mol.atoms, conn_valid):
tmpa = [int(c.name) for c in a.connected]
tmpb = [int(c) for c in b]
self.assertSequenceEqual(sorted(tmpa), sorted(tmpb))
# old connectivity shouldn't remain in the set
mol.atoms[0].connected.add(Atom())
old = mol.atoms[0].connected
mol.refresh_connected()
self.assertTrue(len(old) - len(mol.atoms[0].connected) == 1)
def read_sd(self, f, get_all=False):
self.all_geom = []
lines = f.readlines()
self.comment = lines[0]
counts = lines[3].split()
natoms = int(counts[0])
nbonds = int(counts[1])
self.atoms = []
for line in lines[4:4+natoms]:
atom_info = line.split()
self.atoms += [Atom(element=atom_info[3], coords = atom_info[0:3])]
for i, a in enumerate(self.atoms):
a.name = str(i + 1)
def read_xyz(self, fname):
mol = []
with open(fname) as f:
# split xyz file into info matrix
tmp = f.read()
tmp = tmp.split("\n")
for line in tmp:
line = line.strip().split()
if len(line):
mol += [line]
# remove atom number and comment line
mol = mol[2:]
atoms = []
for i, a in enumerate(mol):
a = Atom(element=a[0], coords=a[1:4], name=(i + 1), tags=i)
atoms += [a]
return atoms
def test_float(self):
atom_args = [{
'element': 'H',
'coords': [0, 0, 0],
'name': '1'
}, {
'element': 'H',
'coords': [0, 0, 0],
'name': '1.1'
}, {
'element': 'H',
'coords': [0, 0, 0],
'name': '1.1.1'
}]
atom_floats = [1., 1.1, 1.1]
for kwarg, ref in zip(atom_args, atom_floats):
atom = Atom(**kwarg)
self.assertTrue(float(atom) == ref)
def test_store_atoms(self):
atoms_read = self.read_xyz(TestAtoms.small_mol)
atoms_manual = []
mol = []
with open(TestAtoms.small_mol) as f:
# split xyz file into info matrix
tmp = f.read()
tmp = tmp.split("\n")
for line in tmp:
line = line.strip().split()
if len(line):
mol += [line]
# remove atom number and comment line
mol = mol[2:]
for i, line in enumerate(mol):
a = Atom()
a.element = line[0]
a.coords = np.array(line[1:4], dtype=float)
a.flag = False
a.name = str(i + 1)
a.tags = set([i])
atoms_manual += [a]
# test manual and **kwargs assignment match
for a, b in zip(atoms_read, atoms_manual):
self.assertEqual(a.element, b.element)
self.assertTrue(np.linalg.norm(a.coords - b.coords) < 10**(-8))
self.assertEqual(a.name, b.name)
self.assertEqual(a.tags, b.tags)
# should have automatic lookup of _radii
self.assertTrue(a._radii is not None)
# transform back into xyz format for verification
atom_matrix = []
for a in atoms_read:
tmp = [str(a.element)]
for c in a.coords:
tmp += ["{:7.5f}".format(c)]
atom_matrix += [tmp]
for a, b in zip(mol, atom_matrix):
a = ' '.join(a)
b = ' '.join(b)
self.assertEqual(a, b)
return
def get_atoms(f, n):
rv = []
self.skip_lines(f, 4)
line = f.readline()
n += 5
while "--" not in line:
line = line.strip()
line = line.split()
for l in line:
try:
float(l)
except ValueError:
msg = "Error detected with log file on line {}"
raise IOError(msg.format(n))
elem = ELEMENTS[int(line[1])]
flag = not bool(line[2])
rv += [Atom(element=elem, flag=flag, coords=line[3:])]
line = f.readline()
n += 1
return rv, n
def test_float(self):
atom_args = [
{
"element": "H",
"coords": [0, 0, 0],
"name": "1"
},
{
"element": "H",
"coords": [0, 0, 0],
"name": "1.1"
},
{
"element": "H",
"coords": [0, 0, 0],
"name": "1.1.1"
},
]
atom_floats = [1.0, 1.1, 1.1]
for kwarg, ref in zip(atom_args, atom_floats):
atom = Atom(**kwarg)
self.assertTrue(float(atom) == ref)
def test_bond(self):
a1 = Atom(element='H', coords=[0, 0, 0])
a2 = Atom(element='H', coords=[1, 0, 0])
self.assertTrue(np.linalg.norm(a1.bond(a2) - [1, 0, 0]) == 0)
def read_com(self, f):
found_atoms = False
found_constraint = False
atoms = []
other = {}
for line in f:
# header
if line.startswith("%"):
continue
if line.startswith("#"):
method = re.search("^#([NnPpTt]\s+?)(\S+)|^#\s*?(\S+)", line)
#route can be #n functional/basis ...
#or #functional/basis ...
#or # functional/basis ...
if method.group(3):
other['method'] = method.group(3)
else:
other['method'] = method.group(2)
if "temperature=" in line:
other["temperature"] = re.search(
"temperature=(\d+\.?\d*)", line
).group(1)
if "solvent=" in line:
other["solvent"] = re.search(
"solvent=(\S+)\)", line
).group(1)
if "scrf=" in line:
other["solvent_model"] = re.search(
"scrf=\((\S+),", line
).group(1)
if "EmpiricalDispersion=" in line:
other["emp_dispersion"] = re.search(
"EmpiricalDispersion=(\S+)", line
).group(1)
if "int=(grid(" in line:
other["grid"] = re.search("int=\(grid(\S+)", line).group(1)
for _ in range(4):
line = f.readline()
line = line.split()
other["charge"] = line[0]
other["mult"] = line[1]
found_atoms = True
continue
# constraints
if found_atoms and line.startswith("B") and line.endswith("F"):
found_constraint = True
if "constraint" not in other:
other["constraint"] = []
other["constraint"] += [float_num.findall(line)]
continue
# footer
if found_constraint:
if "footer" not in other:
other["footer"] = ""
other["footer"] += line
continue
# atom coords
nums = float_num.findall(line)
line = line.split()
if len(line) == 5 and is_alpha(line[0]) and len(nums) == 4:
if not is_int(line[1]):
continue
a = Atom(element=line[0], coords=nums[1:], flag=nums[0])
atoms += [a]
elif len(line) == 4 and is_alpha(line[0]) and len(nums) == 3:
a = Atom(element=line[0], coords=nums)
atoms += [a]
else:
continue
self.atoms = atoms
self.other = other
return
def test_set_radii(self):
atom = Atom("H", [0, 0, 0])
self.assertEqual(atom._radii, 0.32)
atom = Atom("X", [0, 0, 0]) # ghost atom
self.assertEqual(atom._radii, 0.0)
with self.assertRaises(ValueError):
atom = Atom("NotAnElement", [0, 0, 0])
atom = Atom()
atom.element = "NotAnElement"
with self.assertLogs(logger=Atom.LOG, level="WARNING"):
atom._set_radii()
def read_com(self, filename):
if isinstance(filename, str):
f = open(filename)
else:
f = filename
atoms = []
other = {}
found_atoms = False
found_constraint = False
for line in f:
# header
if line.startswith('%'):
# checkfile spec
other['checkfile'] = line.strip().split('=')[1]
continue
if line.startswith('#'):
match = re.search('^#(\S+)', line).group(1)
other['method'] = match.split('/')[0]
other['basis'] = match.split('/')[1]
if 'temperature=' in line:
other['temperature'] = re.search('temperature=(\d+\.?\d*)',
line).group(1)
if 'solvent=' in line:
other['solvent'] = re.search('solvent=(\S+)\)',
line).group(1)
if 'scrf=' in line:
other['solvent_model'] = re.search('scrf=\((\S+),',
line).group(1)
if 'EmpiricalDispersion=' in line:
other['emp_dispersion'] = re.search(
'EmpiricalDispersion=(\s+)', line).group(1)
if 'int=(grid(' in line:
other['grid'] = re.search('int=\(grid(\S+)', line).group(1)
for _ in range(4):
line = f.readline()
line = line.split()
other['charge'] = line[0]
other['mult'] = line[1]
found_atoms = True
continue
# constraints
if found_atoms and line.startswith('B') and line.endswith('F'):
found_constraint = True
if 'constraint' not in other:
other['constraint'] = []
other['constraint'] += [float_num.findall(line)]
continue
# footer
if found_constraint:
if 'footer' not in other:
other['footer'] = ''
other['footer'] += line
continue
# atom coords
nums = float_num.findall(line)
line = line.split()
if len(line) == 5 and is_alpha(line[0]) and len(nums) == 4:
if not is_int(line[1]):
continue
a = Atom(element=line[0], coords=nums[1:], flag=nums[0])
atoms += [a]
elif len(line) == 4 and is_alpha(line[0]) and len(nums) == 3:
a = Atom(element=line[0], coords=nums)
atoms += [a]
else:
continue
self.atoms = atoms
self.other = other
return
def sterimol(self,
return_vector=False,
radii="bondi",
old_L=False,
**kwargs):
"""
returns sterimol parameter values in a dictionary
keys are B1, B2, B3, B4, B5, and L
see Verloop, A. and Tipker, J. (1976), Use of linear free energy
related and other parameters in the study of fungicidal
selectivity. Pestic. Sci., 7: 379-390.
(DOI: 10.1002/ps.2780070410)
return_vector: bool/returns dict of tuple(vector start, vector end) instead
radii: "bondi" - Bondi vdW radii
"umn" - vdW radii from Mantina, Chamberlin, Valero, Cramer, and Truhlar
old_L: bool - True: use original L (ideal bond length between first substituent
atom and hydrogen + 0.40 angstrom
False: use AaronTools definition
AaronTools' definition of the L parameter is different than the original
STERIMOL program. In STERIMOL, the van der Waals radii of the substituent is
projected onto a plane parallel to the bond between the molecule and the substituent.
The L parameter is 0.40 Å plus the distance from the first substituent atom to the
outer van der Waals surface of the projection along the bond vector. This 0.40 Å is
a correction for STERIMOL using a hydrogen to represent the molecule, when a carbon
would be more likely. In AaronTools the substituent is projected the same, but L is
calculated starting from the van der Waals radius of the first substituent atom
instead. This means AaronTools will give the same L value even if the substituent
is capped with something besides a hydrogen. When comparing AaronTools' L values
with STERIMOL (using the same set of radii for the atoms), the values usually
differ by < 0.1 Å.
"""
from AaronTools.finders import BondedTo
CITATION = "doi:10.1002/ps.2780070410"
self.LOG.citation(CITATION)
if self.end is None:
raise RuntimeError(
"cannot calculate sterimol values for substituents without end"
)
atom1 = self.find(BondedTo(self.end))[0]
atom2 = self.end
if isinstance(radii, dict):
radii_dict = radii
elif radii.lower() == "bondi":
radii_dict = BONDI_RADII
elif radii.lower() == "umn":
radii_dict = VDW_RADII
if old_L:
from AaronTools.atoms import Atom, BondOrder
bo = BondOrder
key = bo.key(atom1, Atom(element="H"))
dx = bo.bonds[key]["1.0"] + 0.4
def L_func(atom, start, radius, L_axis, dx=dx, atom1=atom1):
test_v = start.bond(atom)
test_L = (np.dot(test_v, L_axis) - start.dist(atom1) + dx +
radius)
start_x = atom1.coords - dx * L_axis
L_vec = (start_x, start_x + test_L * L_axis)
return test_L, L_vec
else:
r1 = radii_dict[atom1.element]
def L_func(atom, start, radius, L_axis, atom1=atom1, r1=r1):
test_v = start.bond(atom)
test_L = (np.dot(test_v, L_axis) - start.dist(atom1) + r1 +
radius)
start_x = atom1.coords - r1 * L_axis
L_vec = (start_x, start_x + test_L * L_axis)
return test_L, L_vec
L_axis = atom2.bond(atom1)
L_axis /= np.linalg.norm(L_axis)
return super().sterimol(
L_axis,
atom2,
self.atoms,
L_func=L_func,
return_vector=return_vector,
radii=radii,
**kwargs,
)
def do_change_element(self):
element = self.element.text()
adjust_bonds = self.change_bonds.isChecked()
self.settings.change_bonds = adjust_bonds
vsepr = self.vsepr.currentText()
if vsepr == "do not change":
vsepr = False
elif vsepr == "linear (1 bond)":
vsepr = "linear 1"
goal = 1
elif vsepr == "linear (2 bonds)":
vsepr = "linear 2"
goal = 2
elif vsepr == "trigonal planar (2 bonds)":
vsepr = "bent 2 planar"
goal = 2
elif vsepr == "tetrahedral (2 bonds)":
vsepr = "bent 2 tetrahedral"
goal = 2
elif vsepr == "trigonal planar":
goal = 3
elif vsepr == "tetrahedral (3 bonds)":
vsepr = "bent 3 tetrahedral"
goal = 3
else:
goal = len(Atom.get_shape(vsepr)) - 1
sel = selected_atoms(self.session)
models, _ = guessAttachmentTargets(sel, self.session, allow_adjacent=False)
for model in models:
conv_res = list(models[model].keys())
for res in models[model]:
for target in models[model][res]:
for neighbor in target.neighbors:
if neighbor.residue not in conv_res:
conv_res.append(neighbor.residue)
for pbg in self.session.models.list(type=PseudobondGroup):
for pbond in pbg.pseudobonds:
if target in pbond.atoms and all(atom.structure is model for atom in pbond.atoms):
other_atom = pbond.other_atom(target)
if other_atom.residue not in conv_res:
conv_res.append(other_atom.residue)
rescol = ResidueCollection(model, convert_residues=conv_res)
for res in models[model]:
residue = [resi for resi in rescol.residues if resi.chix_residue is res][0]
for target in models[model][res]:
targ = rescol.find_exact(AtomSpec(target.atomspec))[0]
adjust_hydrogens = vsepr
if vsepr is not False:
cur_bonds = len(targ.connected)
change_Hs = goal - cur_bonds
adjust_hydrogens = (change_Hs, vsepr)
residue.change_element(targ,
element,
adjust_bonds=adjust_bonds,
adjust_hydrogens=adjust_hydrogens,
)
residue.update_chix(res)
def mouse_up(self, event):
if event.shift_down():
_ElementPicker(self.session, "pick element")
return
if not self.element:
self.session.logger.warning(
"no element selected; shift-click to set element")
self.session.logger.status(
"no element selected; shift-click to set element")
_ElementPicker(self.session, "pick element")
return
x, y = event.position()
pick = self.view.picked_object(x, y)
if not pick:
x1, x2 = self.session.main_view.clip_plane_points(x, y)
coords = (x1 + x2) / 2
new_fragment = _ModelSelector(self.session, "place atom in model",
coords)
if new_fragment.model_selector.count() == 1:
new_fragment.new_atom()
return
# import cProfile
#
# profile = cProfile.Profile()
# profile.enable()
vsepr = self.vsepr
if vsepr == "do not change":
vsepr = False
elif vsepr == "linear (1 bond)":
vsepr = "linear 1"
goal = 1
elif vsepr == "linear (2 bonds)":
vsepr = "linear 2"
goal = 2
elif vsepr == "trigonal planar (2 bonds)":
vsepr = "bent 2 planar"
goal = 2
elif vsepr == "tetrahedral (2 bonds)":
vsepr = "bent 2 tetrahedral"
goal = 2
elif vsepr == "trigonal planar":
goal = 3
elif vsepr == "tetrahedral (3 bonds)":
vsepr = "bent 3 tetrahedral"
goal = 3
elif vsepr == "tetrahedral":
goal = 4
else:
goal = len(Atom.get_shape(vsepr)) - 1
if not isinstance(pick, PickedAtom):
return
atom = pick.atom
# # use built-in ChimeraX command for some of the more common things
# # because it's faster for proteins
# if False:
# run(
# self.session,
# "build modify %s %s %i geometry %s" % (
# atom.atomspec,
# self.element,
# goal,
# vsepr,
# )
# )
#
frags = []
for neighbor in atom.neighbors:
frags.append(
get_fragment(neighbor,
stop=atom,
max_len=atom.structure.num_atoms))
residues = [atom.residue]
hold_steady = None
for i, frag in enumerate(sorted(frags, key=len)):
if i == len(frags) - 1:
hold_steady = AtomSpec(frag[0].atomspec)
residues.append(frag[0].residue)
continue
residues.extend(frag.residues)
rescol = ResidueCollection(atom.structure,
convert_residues=set(residues),
refresh_ranks=False)
res = [
residue for residue in rescol.residues
if residue.chix_residue is atom.residue
][0]
target = res.find_exact(AtomSpec(atom.atomspec))[0]
adjust_hydrogens = vsepr
if vsepr is not False:
cur_bonds = len(target.connected)
change_Hs = goal - cur_bonds
adjust_hydrogens = (change_Hs, vsepr)
rescol.change_element(
target,
self.element,
adjust_bonds=True,
adjust_hydrogens=adjust_hydrogens,
hold_steady=hold_steady,
)
res.update_chix(res.chix_residue,
apply_preset=True,
refresh_connected=True)
rescol.update_chix(atom.structure,
apply_preset=False,
refresh_connected=False)
def test_set_connectivity(self):
atom = Atom("H", [0, 0, 0])
self.assertEqual(atom._connectivity, 1)
atom = Atom("C", [0, 0, 0])
self.assertEqual(atom._connectivity, 4)
def test_repr(self):
atom = Atom("H", [0, 0, 0], True, "1", ["test"])
s = repr(atom)
self.assertEqual(
s, " H 0.00000000 0.00000000 0.00000000 -1 1")
def test_dist(self):
a1 = Atom(element='H', coords=[0, 0, 0])
a2 = Atom(element='H', coords=[1, 0, 0])
self.assertTrue(a1.dist(a2) == 1)
def read_com(self, filename):
if isinstance(filename, str):
f = open(filename)
else:
f = filename
atoms = []
other = {}
found_atoms = False
found_constraint = False
for line in f:
# header
if line.startswith("%"):
# checkfile spec
other["checkfile"] = line.strip().split("=")[1]
continue
if line.startswith("#"):
match = re.search("^#(\S+)", line).group(1)
other["method"] = match.split("/")[0]
other["basis"] = match.split("/")[1]
if "temperature=" in line:
other["temperature"] = re.search("temperature=(\d+\.?\d*)",
line).group(1)
if "solvent=" in line:
other["solvent"] = re.search("solvent=(\S+)\)",
line).group(1)
if "scrf=" in line:
other["solvent_model"] = re.search("scrf=\((\S+),",
line).group(1)
if "EmpiricalDispersion=" in line:
other["emp_dispersion"] = re.search(
"EmpiricalDispersion=(\s+)", line).group(1)
if "int=(grid(" in line:
other["grid"] = re.search("int=\(grid(\S+)", line).group(1)
for _ in range(4):
line = f.readline()
line = line.split()
other["charge"] = line[0]
other["mult"] = line[1]
found_atoms = True
continue
# constraints
if found_atoms and line.startswith("B") and line.endswith("F"):
found_constraint = True
if "constraint" not in other:
other["constraint"] = []
other["constraint"] += [float_num.findall(line)]
continue
# footer
if found_constraint:
if "footer" not in other:
other["footer"] = ""
other["footer"] += line
continue
# atom coords
nums = float_num.findall(line)
line = line.split()
if len(line) == 5 and is_alpha(line[0]) and len(nums) == 4:
if not is_int(line[1]):
continue
a = Atom(element=line[0], coords=nums[1:], flag=nums[0])
atoms += [a]
elif len(line) == 4 and is_alpha(line[0]) and len(nums) == 3:
a = Atom(element=line[0], coords=nums)
atoms += [a]
else:
continue
self.atoms = atoms
self.other = other
return
if isinstance(args.change_hs, int):
adjust_hs = args.change_hs
elif args.change_hs is None:
adjust_hs = True
else:
adjust_hs = 0
new_vsepr = None
if args.geometry:
new_vsepr = args.geometry.replace("_", " ")
if adjust_hs == 0 and new_vsepr is None:
adjust_structure = False
elif adjust_hs == 0 and new_vsepr:
goal = len(Atom.get_shape(new_vsepr)) - 1
def goal_func(atom, goal=goal):
return goal - len(atom.connected)
adjust_structure = (goal_func, new_vsepr)
elif adjust_hs is True:
adjust_structure = True
else:
adjust_structure = (adjust_hs, new_vsepr)
for f in glob_files(args.infile, parser=element_parser):
if isinstance(f, str):
if args.input_format is not None:
infile = FileReader((f, args.input_format, None))
else:
infile = FileReader(f)
else:
