class Poscar(object):
'''
classdocs
'''
def __init__(self, path, suffix="", supercell=None, title="", selective_dynamics=False, velocities=False):
'''
Constructor
'''
self.path = path
self.suffix = suffix
self.version = 0
self.title = title
self.selective_dynamics = selective_dynamics
self.velocities = velocities
self.direct_coords = False
self.counts = []
self.formula_unit = 0
self.symbols = []
if supercell == None:
self.supercell=SuperCell()
else:
self.supercell = supercell
self.surface_area = 0
if supercell == None:
self._extract_data()
if self.direct_coords == False:
self._convert_to_direct_coordinates()
def find_adatoms(self):
# Mark adatoms
nr_of_adatoms = self._count_adatoms()
for i in range(1, 1 + nr_of_adatoms):
self.supercell.atoms[-i].adatom = True
def _count_adatoms(self):
"""
This function will count atoms as adatoms if there is less atoms on top
surface than in the bottom layer.
Accuracy of the rounding is set with decimals variable
"""
decimals = 5
hp = round(self.supercell.get_highest_position(), decimals)
atoms_at_hp = 0
for atom in self.supercell.atoms:
if round(atom.position[2], decimals) == hp:
atoms_at_hp += 1
lp = round(self.supercell.get_lowest_position(), decimals)
atoms_at_lp = 0
for atom in self.supercell.atoms:
if round(atom.position[2], decimals) == lp:
atoms_at_lp += 1
if atoms_at_hp < atoms_at_lp:
return atoms_at_hp
else:
return 0
def _extract_data(self):
def _float_list(lst):
new_lst = []
for item in lst:
new_lst.append(float(item))
return new_lst
def _int_list(lst):
new_lst = []
for item in lst:
new_lst.append(int(item))
return new_lst
if getline("%s/POSCAR%s" % (self.path, self.suffix), 6).strip().isdigit():
self.version = 4
self.counts = _int_list(getline("%s/POSCAR%s" % (self.path, self.suffix), 6).split())
self.symbols = ['None'] * len(self.counts)
else:
self.version = 5
self.symbols = getline("%s/POSCAR%s" % (self.path, self.suffix), 6).split()
try:
self.counts = _int_list(getline("%s/POSCAR%s" % (self.path, self.suffix), 7).split())
except:
print getline("%s/POSCAR%s" % (self.path, self.suffix), 7)
if len(self.counts) == 0:
print "Error in POSCAR%s at: %s" % (self.suffix, self.path)
exit()
maximum = self.counts[0]
for count in self.counts:
if count > maximum:
maximum = count
self.formula_unit = maximum
pos_starting_line = 0
if self.version >= 5:
if getline("%s/POSCAR%s" % (self.path, self.suffix), 8)[0] in ['s', 'S']:
self.selective_dynamics = True
if getline("%s/POSCAR%s" % (self.path, self.suffix), 9)[0] in ['D', 'd']:
self.direct_coords = True
pos_starting_line = 10
else:
if getline("%s/POSCAR%s" % (self.path, self.suffix), 8)[0] in ['D', 'd']:
self.direct_coords = True
pos_starting_line = 9
else:
if getline("%s/POSCAR%s" % (self.path, self.suffix), 7)[0] in ['s', 'S']:
self.selective_dynamics = True
if getline("%s/POSCAR%s" % (self.path, self.suffix), 8)[0] in ['D', 'd']:
self.direct_coords = True
pos_starting_line = 9
else:
if getline("%s/POSCAR%s" % (self.path, self.suffix), 7)[0] in ['D', 'd']:
self.direct_coords = True
pos_starting_line = 6
self.title = getline("%s/POSCAR%s" % (self.path, self.suffix), 1).rstrip()
self.supercell.a0 = float(getline("%s/POSCAR%s" % (self.path, self.suffix), 2))
a1 = _float_list(getline("%s/POSCAR%s" % (self.path, self.suffix), 3).split())
a1 = array([a1[0], a1[1], a1[2]])
a2 = _float_list(getline("%s/POSCAR%s" % (self.path, self.suffix), 4).split())
a2 = array([a2[0], a2[1], a2[2]])
a3 = _float_list(getline("%s/POSCAR%s" % (self.path, self.suffix), 5).split())
a3 = array([a3[0], a3[1], a3[2]])
self.surface_area = self.supercell.a0 * 2 * norm(cross(a1, a2))
self.supercell.primitive_cell = PrimitiveCell(a1, a2, a3)
f = open("%s/POSCAR%s" % (self.path, self.suffix))
for i in range(0, len(self.counts)):
for j in range(pos_starting_line,
pos_starting_line + self.counts[i]):
position = getline("%s/POSCAR%s" % (self.path, self.suffix), j).split()
if self.selective_dynamics:
relax = position[3:6]
position = _float_list(position[:3])
position = array([position[0], position[1], position[2]])
if self.selective_dynamics:
self.supercell.add(self.symbols[i], position,
relaxation=relax)
else:
self.supercell.add(self.symbols[i], position)
pos_starting_line += self.counts[i]
f.close()
def _convert_to_direct_coordinates(self):
print "Running convertion"
new_sc = SuperCell()
for atom in self.supercell.atoms:
new_sc.add(atom.symbol, self.supercell.convert_to_direct(atom.position))
self.supercell.atoms = new_sc.atoms
self.direct_coords = True
def create_file(self):
outfile = open(self.path + '/POSCAR', 'w')
outfile.write(self.title)
outfile.write(' - %s\n' % datetime.now())
outfile.write('%f\n' % self.supercell.a0)
outfile.write(str(self.supercell.primitive_cell))
outfile.write(" ".join(self.symbols) + '\n') # Change this
outfile.write(" ".join(str(x) for x in self.counts) + '\n') # and this
if self.selective_dynamics: outfile.write('Selective dynamics\n')
outfile.write("Direct\n")
for atom in self.supercell.atoms:
if self.selective_dynamics:
outfile.write("%s\n" % atom.str_with_relaxation())
else:
outfile.write("%s\n" % atom)
if self.velocities:
outfile.write(2 * '\n')
for atom in self.supercell.atoms:
outfile.write(" %.9f %.9f %.9f\n" % (atom.velocity[0], atom.velocity[1], atom.velocity[2]))
outfile.close()
class Contcar(object):
'''
classdocs
'''
def __init__(self, path):
'''
Constructor
'''
self.path = path
self.version = 0
self.title = ''
self.selective_dynamics = False
self.direct_coords = False
self.counts = []
self.formula_unit = 0
self.symbols = []
self.supercell = SuperCell()
self.surface_area = 0
self.coa = 0
try:
self._extract_data()
except:
print "Error with CONTCAR in: %s" % self.path
#print exc_info()
def find_adatoms(self):
# Mark adatoms
nr_of_adatoms = self._count_adatoms()
for i in range(1, 1 + nr_of_adatoms):
self.supercell.atoms[-i].adatom = True
def _count_adatoms(self):
"""
This function will count atoms as adatoms if there is less atoms on top
surface than in the bottom layer.
Accuracy of the rounding is set with decimals variable
"""
decimals = 5
hp = round(self.supercell.get_highest_position(), decimals)
atoms_at_hp = 0
for atom in self.supercell.atoms:
if round(atom.position[2], decimals) == hp:
atoms_at_hp += 1
lp = round(self.supercell.get_lowest_position(), decimals)
atoms_at_lp = 0
for atom in self.supercell.atoms:
if round(atom.position[2], decimals) == lp:
atoms_at_lp += 1
if atoms_at_hp < atoms_at_lp:
return atoms_at_hp
else:
return 0
def _convert_to_direct_coordinates(self):
print "Running convertion"
new_sc = SuperCell()
for atom in self.supercell.atoms:
new_sc.add(atom.symbol, self.supercell.convert_to_direct(atom.position))
self.supercell.atoms = new_sc.atoms
self.direct_coords = True
def _extract_data(self):
def _float_list(lst):
new_lst = []
for item in lst:
new_lst.append(float(item))
return new_lst
def _int_list(lst):
new_lst = []
for item in lst:
new_lst.append(int(item))
return new_lst
if getline("%s/CONTCAR" % self.path, 6).strip().isdigit():
self.version = 4
self.counts = _int_list(getline("%s/CONTCAR" % self.path, 6).split())
self.symbols = ['None'] * len(self.counts)
else:
self.version = 5
self.symbols = getline("%s/CONTCAR" % self.path, 6).split()
self.counts = _int_list(getline("%s/CONTCAR" % self.path, 7).split())
maximum = self.counts[0]
for count in self.counts:
if count > maximum:
maximum = count
self.formula_unit = maximum
pos_starting_line = 0
if self.version >= 5:
if getline("%s/CONTCAR" % self.path, 8)[0] in ['s', 'S']:
self.selective_dynamics = True
if getline("%s/CONTCAR" % self.path, 9)[0] in ['D', 'd']:
self.direct_coords = True
pos_starting_line = 10
else:
if getline("%s/CONTCAR" % self.path, 8)[0] in ['D', 'd']:
self.direct_coords = True
pos_starting_line = 9
else:
if getline("%s/CONTCAR" % self.path, 7)[0] in ['s', 'S']:
self.selective_dynamics = True
if getline("%s/CONTCAR" % self.path, 8)[0] in ['D', 'd']:
self.direct_coords = True
pos_starting_line = 9
else:
if getline("%s/CONTCAR" % self.path, 7)[0] in ['D', 'd']:
self.direct_coords = True
pos_starting_line = 6
self.title = getline("%s/CONTCAR" % self.path, 1).rstrip()
self.supercell.a0 = float(getline("%s/CONTCAR" % self.path, 2).split()[0])
a1 = _float_list(getline("%s/CONTCAR" % self.path, 3).split())
a1 = array([a1[0], a1[1], a1[2]])
a2 = _float_list(getline("%s/CONTCAR" % self.path, 4).split())
a2 = array([a2[0], a2[1], a2[2]])
a3 = _float_list(getline("%s/CONTCAR" % self.path, 5).split())
a3 = array([a3[0], a3[1], a3[2]])
self.coa = norm(a3)
self.supercell.primitive_cell = PrimitiveCell(a1, a2, a3)
if self.supercell.a0 < 0:
self.supercell.a0 = (self.supercell.a0/np.linalg.det(self.supercell.primitive_cell.matrix))**(1./3.)
self.surface_area = self.supercell.a0**2 * norm(cross(a1, a2))
f = open("%s/CONTCAR" % self.path)
for i in range(0, len(self.counts)):
for j in range(pos_starting_line,
pos_starting_line + self.counts[i]):
position = getline("%s/CONTCAR" % self.path, j).split()
if self.selective_dynamics:
relax = position[3:6]
position = _float_list(position[:3])
position = array([position[0], position[1], position[2]])
if self.selective_dynamics:
self.supercell.add(self.symbols[i], position,
relaxation=relax)
else:
self.supercell.add(self.symbols[i], position)
pos_starting_line += self.counts[i]
f.close()
if not self.direct_coords:
self._convert_to_direct_coordinates()
def distance(self, r1, r2):
delta = np.linalg.norm(self.supercell.convert_to_real(r1 - r2))
return delta
def _calculate_sqs_repetitions(self, other):
if abs(self.supercell.primitive_cell.matrix[1, 0]) > 1.1:
return (4, 4, 2)
elif abs(self.supercell.primitive_cell.matrix[1, 0]) > 0.51:
return (4, 2, 4)
else:
return (1, 1, 1)
def calculate_average_u(self, return_all=False):
sqs_repetitions = self._calculate_sqs_repetitions('N')
print sqs_repetitions
u_list = []
cd_list = []
for atom1 in self.supercell.atoms:
if atom1.symbol != 'N':
d = 0.0
cd = 0.0
for atom2 in self.supercell.atoms:
if atom2.symbol == 'N':
for i in range(-1, 2):
for j in range(-1, 2):
if (atom2.position[2] > atom1.position[2]
and self.distance(array([atom1.position[0] + i, atom1.position[1] + j, 0]),
array([atom2.position[0], atom2.position[1], 0])) < 1.5):
new_d = self.distance(atom1.position, atom2.position)
new_cd = atom2.position[2] - atom1.position[2]
if d == 0 or new_d < d:
d = new_d
if cd == 0 or new_cd < cd:
cd = new_cd
elif (atom2.position[2] + 1. > atom1.position[2]
and self.distance(array([atom1.position[0] + i, atom1.position[1] + j, 0]),
array([atom2.position[0], atom2.position[1], 0])) < 1.5 ):
new_d = self.distance(atom1.position, atom2.position + array([0, 0, 1.]))
new_cd = atom2.position[2] + 1 - atom1.position[2]
if d == 0 or new_d < d:
d = new_d
if cd == 0 or new_cd < cd:
cd = new_cd
if d == 0 or cd == 0:
print "Found no atom to compare with"
else:
u_list.append(d / (self.coa * self.supercell.a0) * sqs_repetitions[2])
cd_list.append(cd * sqs_repetitions[2])
# Change to u_list to get u parameter not only in c-direction
if return_all:
return cd_list
else:
return sum(cd_list) / len(cd_list)