allomorph.init_struct

Initial nanoparticle structure generation.

Submodules

• allomorph.init_struct.gen_bnp_al
• allomorph.init_struct.gen_bnp_cs
• allomorph.init_struct.gen_mnp
• allomorph.init_struct.gen_tnp_al

Attributes

BNP_DIR
BNP_DISTRIB_LIST
DIAMETER_LIST
ELE_DICT
GOLDEN_RATIO
LMP_DATA_DIR
MNP_DIR
RANDOM_DISTRIB_NO
RATIO_LIST
SHAPE_LIST
TNP_DIR
TNP_DISTRIB_LIST
VACUUM_THICKNESS

Functions

gen_bnp(obj, element1, element2, shape, ratio2, ...[, ...])	Generates a BNP alloy structure based on specified distribution type.
write_bnp(element1, element2, diameter, shape, ratio2, ...)	Generates and writes a specific BNP alloy structure.
gen_hard_core_shell(shell_atoms, core_atoms, del_cutoff)	Generate a hard core-shell structure by combining shell and core atoms.
write_hard_core_shell([replace, vis, ele_dict])	Orchestrates the generation of hard core-shell BNPs.
gen_mnp(shape, diameter, element, latConst[, ...])	Generates a monometallic nanoparticle structure based on specified shape.
write_mnp(element, diameter, lat_const, shape[, ...])	Write a monometallic nanoparticle to LAMMPS data and XYZ files.
gen_tnp(obj, element1, element2, element3, ele1Ratio, ...)	Generates a TNP alloy structure based on specified distribution types.
write_tnp(element1, element2, element3, diameter, ...)	Generates and writes TNP alloy structures.

Package Contents

allomorph.init_struct.BNP_DIR = 'BNP'

allomorph.init_struct.BNP_DISTRIB_LIST = ['L10', 'RAL', 'RCS']

allomorph.init_struct.DIAMETER_LIST = [10, 15, 20]

allomorph.init_struct.ELE_DICT

allomorph.init_struct.GOLDEN_RATIO

allomorph.init_struct.LMP_DATA_DIR = '.'

allomorph.init_struct.MNP_DIR = 'MNP'

allomorph.init_struct.RANDOM_DISTRIB_NO = 3

allomorph.init_struct.RATIO_LIST = [20, 40]

allomorph.init_struct.SHAPE_LIST = ['OT', 'SP', 'IC', 'CU', 'DH', 'TH', 'RD', 'TO', 'CO']

allomorph.init_struct.TNP_DIR = 'TNP'

allomorph.init_struct.TNP_DISTRIB_LIST = ['L10R', 'CS', 'CL10S', 'CRALS', 'RRAL', 'CSRAL', 'CSL10', 'CRSR', 'LL10']

allomorph.init_struct.VACUUM_THICKNESS = 40.0

allomorph.init_struct.gen_bnp(obj, element1, element2, shape, ratio2, distrib, rseed, ele_dict=None)

Generates a BNP alloy structure based on specified distribution type.

allomorph.init_struct.write_bnp(element1, element2, diameter, shape, ratio2, distrib, replace=False, vis=False, ele_dict=None)

Generates and writes a specific BNP alloy structure.

allomorph.init_struct.gen_hard_core_shell(shell_atoms, core_atoms, del_cutoff)

Generate a hard core-shell structure by combining shell and core atoms. Shell atoms overlapping with core atoms within del_cutoff are deleted.

allomorph.init_struct.write_hard_core_shell(replace=False, vis=False, ele_dict=None)

Orchestrates the generation of hard core-shell BNPs. Iterates through elements, sizes, and shapes.

allomorph.init_struct.gen_mnp(shape, diameter, element, latConst, custom_shapes=None)

Generates a monometallic nanoparticle structure based on specified shape.

allomorph.init_struct.write_mnp(element, diameter, lat_const, shape, replace=False, vis=False, custom_shapes=None)

Write a monometallic nanoparticle to LAMMPS data and XYZ files.

allomorph.init_struct.gen_tnp(obj, element1, element2, element3, ele1Ratio, ele2Ratio, ele3Ratio, distrib1, distrib2, rseed=0, shape=None, ele_dict=None)

Generates a TNP alloy structure based on specified distribution types.

allomorph.init_struct.write_tnp(element1, element2, element3, diameter, shape, ele1Ratio, ele2Ratio, ele3Ratio, distrib1, distrib2, rep1=0, replace=False, vis=False, ele_dict=None)

Generates and writes TNP alloy structures.