chain_list, chain_text_list = Grafting_Determinator(chain_list,
supported_statistics, ends)
#Turn everything into text to be put into Input Builder
chiN_list = chiN_generator(chiN, components)
kuhn_length_text = parameter_species(b, n_species)
force_scale_text = parameter_species(force_scale, n_species)
initial_box_text = parameter_species(initial_box, d)
npw_text = parameter_species(npw, d)
#Open and Write Input File with everything inside
f = open(input_file_path, 'w+')
Input_Builder(f,inputfileversion,nummodel,modeltype,n_species,\
kuhn_length_text,chain_label,n_sidearm_types,\
models_add,chain_text_list,chiN_list,interation_add,\
d,initial_box_text,npw_text,partition_function,\
ham_bool,stress_bool,chem_pot_bool,idealgas_bool,\
field_type,field,field_updater,cell_updater,timesteps_block,\
block_num,dt,force_scale_text,stress_scale,force_tol,stress_tol,\
variablecell_bool,density_history_bool,field_history_bool,\
density_chain_bool,format_fields_bool,volfrac_chain,cellscale,
add_phase,space_group,non_primitive_centering,\
symmetrize,parallel_cuda,cuda_thread_block_size,nThreads).Write_to_Text()
f.close()
#read datafile
op = open(input_file_path, 'r')
data_file = op.read()
op.close()
def make_input(PHASE, REPLACE_lIST, WDIR):
#Inputs from spawning script
field = REPLACE_lIST[0]
chain_list = REPLACE_lIST[1]
chiN = REPLACE_lIST[2]
d = REPLACE_lIST[3]
chain_label = REPLACE_lIST[4]
dS = REPLACE_lIST[5]
dt = REPLACE_lIST[6]
stress_scale = REPLACE_lIST[7]
force_scale = REPLACE_lIST[8]
cellscale = REPLACE_lIST[9]
space_group = REPLACE_lIST[10]
npw = REPLACE_lIST[11]
Nref = REPLACE_lIST[12]
cell_updater = REPLACE_lIST[13]
force_tol = REPLACE_lIST[14]
stress_tol = REPLACE_lIST[15]
field_updater = REPLACE_lIST[16]
kuhn_length = [1.]
invzeta = 0.1 / Nref
#Some Adjustable Values
INFILE = f'{PHASE}.in'
diffuser_method = 'SOS'
initial_box = [10 / np.sqrt(Nref)]
ends = True
add_phase = True
non_primitive_centering = 'True'
symmetrize = 'on'
if space_group is None:
add_phase = False
initial_box = [cellscale * initial_box[0]]
inputfileversion = 3
nummodel = 1
supported_statistics = ['CGC', 'DGC', 'FJC']
partition_function = 'canonical'
ham_bool = 'True'
stress_bool = 'True'
chem_pot_bool = 'False'
idealgas_bool = 'False'
field_type = 'HFields'
timesteps_block = 1000
block_num = 1000
variablecell_bool = 'True'
density_history_bool = 'False'
field_history_bool = 'False'
density_chain_bool = 'False'
format_fields_bool = 'False'
volfrac_chain = 1.0
nThreads = 1
parallel_cuda = 1
cuda_thread_block_size = 64
input_file_path = os.path.join(WDIR, INFILE)
statistics_models_add = [[f'contourds = {dS : 0.5f}',\
f'diffusermethod = {diffuser_method}'],\
[f'polymerReferenceN = {Nref}.'],\
[f'polymerReferenceN = {Nref}.']]
statistics_interactions_add = [[],\
[f'compressibility_invzetaN = {invzeta}'],
[f'compressibility_invzetaN = {invzeta}']]
components, statistics_list, n_species = Component_Statistics_Counter(
chain_list)
if n_species == 2:
modeltype = 'BlockPolymerMelt2Spec'
if n_species >= 3:
modeltype = 'BlockPolymerMelt'
models_add,interation_add,n_sidearm_types =\
Add_Model_Statistics(statistics_list,chain_list,\
supported_statistics,statistics_models_add,\
statistics_interactions_add)
chain_list, chain_text_list = Grafting_Determinator(
chain_list, supported_statistics, ends)
chiN_list = chiN_generator(chiN, components)
kuhn_length_text = parameter_species(kuhn_length, n_species)
force_scale_text = parameter_species(force_scale, n_species)
initial_box_text = parameter_species(initial_box, d)
npw_text = parameter_species(npw, d)
f = open(input_file_path, 'w+')
Input_Builder(f,inputfileversion,nummodel,modeltype,n_species,\
kuhn_length_text,chain_label,n_sidearm_types,\
models_add,chain_text_list,chiN_list,interation_add,\
d,initial_box_text,npw_text,partition_function,\
ham_bool,stress_bool,chem_pot_bool,idealgas_bool,\
field_type,field,field_updater,cell_updater,timesteps_block,\
block_num,dt,force_scale_text,stress_scale,force_tol,stress_tol,\
variablecell_bool,density_history_bool,field_history_bool,\
density_chain_bool,format_fields_bool,volfrac_chain,cellscale,
add_phase,space_group,non_primitive_centering,\
symmetrize,parallel_cuda,cuda_thread_block_size,nThreads).Write_to_Text()
f.close()
def make_input(PHASE,REPLACE_DICT,WDIR):
var_list = list(REPLACE_DICT)
#Inputs from spawning script
if 'field' in var_list:
field = REPLACE_DICT['field']
else:
field = 'fields.in'
if 'chain_list' in var_list:
chain_list = REPLACE_DICT['chain_list']
else:
raise Exception('Chain List Required-No Default')
if 'chi' in var_list:
chiN = REPLACE_DICT['chi']
else:
raise Exception('Flory-Huggins Parameter Required!-No Default')
if 'kuhn_length' in var_list:
kuhn_length = REPLACE_DICT['kuhn_length']
else:
kuhn_length = [1.]
if 'd' in var_list:
d = REPLACE_DICT['d']
else:
raise Exception('Dimension Required!-No Default')
if 'chain_label' in var_list:
chain_label = REPLACE_DICT['chain_label']
else:
chain_label = 'AB-BlockPolymer'
if 'dS' in var_list:
dS = REPLACE_DICT['dS']
else:
raise Exception('dS Required!-No Default (for continous chains just put a dummy value ie. 0.1)')
if 'dt' in var_list:
dt = REPLACE_DICT['dt']
else:
raise Exception('dt Required!-No Default')
if 'stress_scale' in var_list:
stress_scale = REPLACE_DICT['stress_scale']
else:
stress_scale = 0.001
if 'force_scale' in var_list:
force_scale = REPLACE_DICT['force_scale']
else:
force_scale = [1.,1.]
if 'cellscale' in var_list:
cellscale = REPLACE_DICT['cellscale']
else:
raise Exception('cellscale Required!-No Default')
# space_group = REPLACE_lIST[10]
if 'npw' in var_list:
npw = REPLACE_DICT['npw']
else:
raise Exception('npw Required!-No Default')
if 'Nref' in var_list:
Nref = REPLACE_DICT['Nref']
else:
Nref = 1
if 'force_tol' in var_list:
force_tol = REPLACE_DICT['force_tol']
else:
force_tol = 1e-5
if 'stress_tol' in var_list:
stress_tol = REPLACE_DICT['stress_tol']
else:
stress_tol = 1e-5
if 'cell_updater' in var_list:
cell_updater = REPLACE_DICT['cell_updater']
else:
cell_updater = 'Broyden'
if 'field_updater' in var_list:
field_updater = REPLACE_DICT['field_updater']
else:
field_updater = 'EMPEC'
if 'diffuser_method' in var_list:
diffuser_method = REPLACE_DICT['diffuser_method']
else:
diffuser_method = 'SOS'
space_group = spacegroup_finder(PHASE)
if 'nThreads' in var_list:
nThreads = REPLACE_DICT['nThreads']
else:
raise Exception('nThreads Required!-No Default')
if nThreads!=1:
if 'parallel_cuda' in var_list:
parallel_cuda = REPLACE_DICT['parallel_cuda']
else:
raise Exception('parallel_cuda Required!-No Default')
if 'cuda_thread_block_size' in var_list:
cuda_thread_block_size = REPLACE_DICT['cuda_thread_block_size']
else:
cuda_thread_block_size = 128
else:
parallel_cuda = 0
cuda_thread_block_size = 128
if 'invzeta' in var_list:
invzeta = REPLACE_DICT['invzeta']
else:
invzeta = 0.1/Nref
if 'ends' in var_list:
ends = REPLACE_DICT['ends']
else:
ends = True
if 'add_phase' in var_list:
add_phase = REPLACE_DICT['add_phase']
else:
add_phase = True
if 'add_phase' in var_list:
add_phase = REPLACE_DICT['add_phase']
else:
add_phase = True
#Some Adjustable Values
INFILE=f'{PHASE}.in'
initial_box = [10/np.sqrt(Nref)]
add_phase = True
non_primitive_centering = 'True'
symmetrize = 'on'
if space_group is None:
add_phase = False
initial_box = [cellscale*initial_box[0]]
inputfileversion = 3
nummodel = 1
supported_statistics = ['CGC','DGC','FJC']
partition_function = 'canonical'
ham_bool = 'True'
stress_bool = 'True'
chem_pot_bool = 'False'
idealgas_bool = 'False'
field_type = 'HFields'
timesteps_block = 1000
block_num = 1000
variablecell_bool = 'True'
density_history_bool = 'False'
field_history_bool = 'False'
density_chain_bool = 'False'
format_fields_bool = 'False'
volfrac_chain = 1.0
input_file_path = os.path.join(WDIR,INFILE)
statistics_models_add = [[f'contourds = {dS : 0.5f}',\
f'diffusermethod = {diffuser_method}'],\
[f'polymerReferenceN = {Nref}.'],\
[f'polymerReferenceN = {Nref}.']]
statistics_interactions_add = [[],\
[f'compressibility_invzetaN = {invzeta}'],
[f'compressibility_invzetaN = {invzeta}']]
components,statistics_list,n_species = Component_Statistics_Counter(chain_list)
if n_species==2:
modeltype = 'BlockPolymerMelt2Spec'
if n_species>=3:
modeltype = 'BlockPolymerMelt'
models_add,interation_add,n_sidearm_types =\
Add_Model_Statistics(statistics_list,chain_list,\
supported_statistics,statistics_models_add,\
statistics_interactions_add)
chain_list,chain_text_list = Grafting_Determinator(chain_list,supported_statistics,ends)
chiN_list =chiN_generator(chiN,components)
kuhn_length_text = parameter_species(kuhn_length,n_species)
force_scale_text = parameter_species(force_scale,n_species)
initial_box_text = parameter_species(initial_box,d)
npw_text = parameter_species(npw,d)
f = open(input_file_path,'w+')
Input_Builder(f,inputfileversion,nummodel,modeltype,n_species,\
kuhn_length_text,chain_label,n_sidearm_types,\
models_add,chain_text_list,chiN_list,interation_add,\
d,initial_box_text,npw_text,partition_function,\
ham_bool,stress_bool,chem_pot_bool,idealgas_bool,\
field_type,field,field_updater,cell_updater,timesteps_block,\
block_num,dt,force_scale_text,stress_scale,force_tol,stress_tol,\
variablecell_bool,density_history_bool,field_history_bool,\
density_chain_bool,format_fields_bool,volfrac_chain,cellscale,
add_phase,space_group,non_primitive_centering,\
symmetrize,parallel_cuda,cuda_thread_block_size,nThreads).Write_to_Text()
f.close()