def inherit_icalc_c_a(new_structure = '', start_new_version = None, base_calculation = (None, None, None), database = None, min_mult_a = 1, max_mult_a = 1, num_points_a = 2, min_mult_c = 1, max_mult_c = 1,num_points_c = 2, geo_folder=''):
from classes import inherit_icalc
if num_points_a > 1:
# Lattice parameter a
min_mult_a = min_mult_a
max_mult_a = max_mult_a
num_points_a = num_points_a
step_a = (max_mult_a - min_mult_a)/(num_points_a - 1)
mult_list_a = [min_mult_a+step_a*i for i in range(num_points_a)]
if num_points_c > 1:
# Lattice parameter c
min_mult_c = min_mult_c
max_mult_c = max_mult_c
num_points_c = num_points_c
step_c = (max_mult_c - min_mult_c)/(num_points_c - 1)
mult_list_c = [min_mult_c+step_c*i for i in range(num_points_c)]
print('database', database)
version = start_new_version
if num_points_a > 1 and num_points_c > 1:
for j in mult_list_a:
for k in mult_list_c:
inherit_icalc('c_a', new_structure, version, base_calculation, database, mult_a = j, mult_c = k, geo_folder=geo_folder)
version += 1
elif num_points_c = 1:
for j in mult_list_a:
inherit_icalc('c_a', new_structure, version, base_calculation, database, mult_a = j, mult_c = 1, geo_folder=geo_folder, override=override)
version += 1
def inherit_icalc_isotropic(new_structure = '', start_new_version = None, base_calculation = (None, None, None), database = None, min_mult = 1, max_mult = 1, num_points = 2, geo_folder = ''):
from calc_manage import inherit_icalc
min_mult = min_mult
max_mult = max_mult
num_points = num_points
step = (max_mult - min_mult)/(num_points - 1)
mult_list = [min_mult+step*i for i in range(num_points)]
version = start_new_version
for j in mult_list:
inherit_icalc('isotropic', new_structure, version, base_calculation, database, mult_rprimd = j, geo_folder=geo_folder)
version += 1
def inherit_icalc_isotropic(new_structure='',
start_new_version=None,
base_calculation=(None, None, None),
database=None,
min_mult=1,
max_mult=1,
num_points=2,
geo_folder='',
it_folder='',
override=False):
"""
This function makes set of structures uniformly scaled from the initial one within the range of deformation
INPUT:
- new_structure (str) - arbitary name for your crystal structure
- start_new_version (int) - start version for newly built structures
- base_calculation (tuple) - tuple describing initial Calculation object in form ('structure', 'set', 'version')
- database (dict) - dictionary with the project's results
- min_mult (int) - minimal deformation of the initial structure
- max_mult (int) - maximal deformation of the initial structure
- num_points (int) - number of newly built structures
- geo_folder (str) - path to the folder to save *.geo files of newly built structures
- it folder (str) - section folder
- override (boolean) - if True then the old structures with the same names will be overwritten
RETURN:
None
SOURCE:
None
TODO:
Some improvements
"""
from calc_manage import inherit_icalc
min_mult = min_mult
max_mult = max_mult
num_points = num_points
step = (max_mult - min_mult) / (num_points - 1)
mult_list = [min_mult + step * i for i in range(num_points)]
version = start_new_version
for j in mult_list:
inherit_icalc('isotropic',
new_structure,
version,
base_calculation,
database,
mult_rprimd=j,
geo_folder=geo_folder,
override=override)
version += 1
def inherit_icalc_x_y(new_structure = '', start_new_version = None, base_calculation = (None, None, None), database = None, min_mult_a = 1, max_mult_a = 1, num_points_a = 2, min_mult_b = 1, max_mult_b = 1,num_points_b = 2, geo_folder=''):
from calc_manage import inherit_icalc
if num_points_a > 1:
# Coordinate x in rprimd
step_a = (max_mult_a - min_mult_a)/(num_points_a - 1)
mult_list_a = [min_mult_a+step_a*i for i in range(num_points_a)]
if num_points_b > 1:
# Coordinate y in rprimd
step_b = (max_mult_b - min_mult_b)/(num_points_b - 1)
mult_list_b = [min_mult_b+step_b*i for i in range(num_points_b)]
print('database', database)
version = start_new_version
if num_points_a > 1 and num_points_b > 1:
for j in mult_list_a:
for k in mult_list_b:
inherit_icalc('xy', new_structure, version, base_calculation, database, mult_a = j, mult_b = k, geo_folder=geo_folder)
version += 1
elif num_points_b == 1:
for j in mult_list_a:
inherit_icalc('xy', new_structure, version, base_calculation, database, mult_a = j, mult_b = 1, geo_folder=geo_folder)
version += 1
elif num_points_a == 1:
for j in mult_list_b:
inherit_icalc('xy', new_structure, version, base_calculation, database, mult_a = 1, mult_b = j, geo_folder=geo_folder)
version += 1
version = start_new_version
if num_points_a > 1 and num_points_c > 1:
for j in mult_list_a:
for k in mult_list_c:
inherit_icalc('c_a', new_structure, version, base_calculation, database, mult_a = j, mult_c = k, geo_folder=geo_folder)
version += 1
elif num_points_c = 1:
for j in mult_list_a:
inherit_icalc('c_a', new_structure, version, base_calculation, database, mult_a = j, mult_c = 1, geo_folder=geo_folder, override=override)
version += 1
elif num_points_a = 1:
for j in mult_list_c:
inherit_icalc('c_a', new_structure, version, base_calculation, database, mult_a = 1, mult_c = j, geo_folder=geo_folder, override=override)
version += 1
def inherit_icalc_x_y(new_structure = '', start_new_version = None, base_calculation = (None, None, None), database = None, min_mult_a = 1, max_mult_a = 1, num_points_a = 2, min_mult_b = 1, max_mult_b = 1,num_points_b = 2, geo_folder=''):
from calc_manage import inherit_icalc
if num_points_a > 1:
# Coordinate x in rprimd
step_a = (max_mult_a - min_mult_a)/(num_points_a - 1)
mult_list_a = [min_mult_a+step_a*i for i in range(num_points_a)]
if num_points_b > 1:
# Coordinate y in rprimd
step_b = (max_mult_b - min_mult_b)/(num_points_b - 1)
mult_list_b = [min_mult_b+step_b*i for i in range(num_points_b)]
def inherit_icalc_c_a(new_structure='',
start_new_version=None,
base_calculation=(None, None, None),
database=None,
min_mult_a=1,
max_mult_a=1,
num_points_a=2,
min_mult_c=1,
max_mult_c=1,
num_points_c=2,
geo_folder='',
it_folder=''):
"""
This function makes set of structures deformed uniformly in the plane presented by the vectors 1 and 2 and separately deformed along the vector 3 of the lattice
INPUT:
- new_structure (str) - arbitary name for your crystal structure
- start_new_version (int) - start version for newly built structures
- base_calculation (tuple) - tuple describing initial Calculation object in form ('structure', 'set', 'version')
- database (dict) - dictionary with the project's results
- min_mult_a (float) - minimal simultaneous deformation of the vector 1 and 2 of the final structure from "base_calculation"
- max_mult_a (float) - maximal simultaneous deformation of the vector 1 and 2 of the final structure from "base_calculation"
- num_points_a (int) - number of different simultaneous deformations of the vectors 1 and 2
- min_mult_c (float) - minimal deformation of the vector 3 of the structure from "base_calculation"
- max_mult_c (float) - maximal deformation of the vector 3 of the structure from "base_calculation"
- num_points_c (int) - number of different deformations of the vector 3 from "base_calculation"
- geo_folder (str) - path to the folder to save *.geo files of newly built structures
- it folder (str) - section folder
- override (boolean) - if True then the old structures with the same names will be overwritten
RETURN:
None
SOURCE:
None
TODO:
Some improvements
"""
from classes import inherit_icalc
if num_points_a > 1:
# Lattice parameter a
min_mult_a = min_mult_a
max_mult_a = max_mult_a
num_points_a = num_points_a
step_a = (max_mult_a - min_mult_a) / (num_points_a - 1)
mult_list_a = [min_mult_a + step_a * i for i in range(num_points_a)]
if num_points_c > 1:
# Lattice parameter c
min_mult_c = min_mult_c
max_mult_c = max_mult_c
num_points_c = num_points_c
step_c = (max_mult_c - min_mult_c) / (num_points_c - 1)
mult_list_c = [min_mult_c + step_c * i for i in range(num_points_c)]
print('database', database)
version = start_new_version
if num_points_a > 1 and num_points_c > 1:
for j in mult_list_a:
for k in mult_list_c:
inherit_icalc('c_a',
new_structure,
version,
base_calculation,
database,
mult_a=j,
mult_c=k,
geo_folder=geo_folder)
version += 1
elif num_points_c == 1:
for j in mult_list_a:
inherit_icalc('c_a',
new_structure,
version,
base_calculation,
database,
mult_a=j,
mult_c=1,
geo_folder=geo_folder,
override=override)
version += 1
elif num_points_a == 1:
for j in mult_list_c:
inherit_icalc('c_a',
new_structure,
version,
base_calculation,
database,
mult_a=1,
mult_c=j,
geo_folder=geo_folder,
override=override)
version += 1
def inherit_icalc_x_y(new_structure='',
start_new_version=None,
base_calculation=(None, None, None),
database=None,
min_mult_a=1,
max_mult_a=1,
num_points_a=2,
min_mult_b=1,
max_mult_b=1,
num_points_b=2,
geo_folder='',
it_folder='',
override=False):
"""
This function makes set of structures separately deformed along the vectors 1 and 2 of the lattice
INPUT:
- new_structure (str) - arbitary name for your crystal structure
- start_new_version (int) - start version for newly built structures
- base_calculation (tuple) - tuple describing initial Calculation object in form ('structure', 'set', version)
- database (dict) - dictionary with the project's results
- min_mult_a (float) - minimal deformation of the vector 1 of the structure from "base_calculation"
- max_mult_a (float) - maximal deformation of the vector 1 of the structure from "base_calculation"
- num_points_a (int) - number of different deformations of the vector 2
- min_mult_b (float) - minimal deformation of the vector 2 of the structure from "base_calculation"
- max_mult_b (float) - maximal deformation of the vector 2 of the structure from "base_calculation"
- num_points_b (int) - number of different deformations of the vector 2
- geo_folder (str) - path to the folder to save *.geo files of newly built structures
- it folder (str) - section folder
- override (boolean) - if True then the old structures with the same names will be overwritten
RETURN:
None
SOURCE:
None
TODO:
Some improvements
"""
from calc_manage import inherit_icalc
if num_points_a > 1:
# Coordinate x in rprimd
step_a = (max_mult_a - min_mult_a) / (num_points_a - 1)
mult_list_a = [min_mult_a + step_a * i for i in range(num_points_a)]
if num_points_b > 1:
# Coordinate y in rprimd
step_b = (max_mult_b - min_mult_b) / (num_points_b - 1)
mult_list_b = [min_mult_b + step_b * i for i in range(num_points_b)]
version = start_new_version
if num_points_a > 1 and num_points_b > 1:
for j in mult_list_a:
for k in mult_list_b:
inherit_icalc('xy',
new_structure,
version,
base_calculation,
database,
mult_a=j,
mult_b=k,
geo_folder=geo_folder,
it_folder=it_folder,
override=override)
version += 1
elif num_points_b == 1:
for j in mult_list_a:
inherit_icalc('xy',
new_structure,
version,
base_calculation,
database,
mult_a=j,
mult_b=1,
geo_folder=geo_folder,
it_folder=it_folder,
override=override)
version += 1
elif num_points_a == 1:
for j in mult_list_b:
inherit_icalc('xy',
new_structure,
version,
base_calculation,
database,
mult_a=1,
mult_b=j,
geo_folder=geo_folder,
it_folder=it_folder,
override=override)
version += 1