def make_input(PHASE, REPLACE_lIST, WDIR):
diffuser_method = 'SOS'
CellUpdater = 'Broyden'
Nref = 1
invzeta = 0.1
force_tol = 1e-5
stress_tol = 1e-4
kuhn_length = [1.0]
field = REPLACE_lIST[0]
chain_list = REPLACE_lIST[1]
chiN = REPLACE_lIST[2]
npw = REPLACE_lIST[3]
initial_box = REPLACE_lIST[4]
d = REPLACE_lIST[5]
chain_label = REPLACE_lIST[6]
dS = REPLACE_lIST[7]
dt = REPLACE_lIST[8]
stress_scale = REPLACE_lIST[9]
force_scale = REPLACE_lIST[10]
INFILE = f'{PHASE}.in'
input_file_path = os.path.join(WDIR, INFILE)
ends = False
if len(REPLACE_lIST) > 11:
force_tol = REPLACE_lIST[11][0]
stress_tol = REPLACE_lIST[11][1]
if len(REPLACE_lIST) > 12:
CellUpdater = REPLACE_lIST[12]
if len(REPLACE_lIST) > 13:
invzeta = REPLACE_lIST[13]
add_phase = False
space_group = None
non_primitive_centering = None
symmetrize = None
parallel_cuda = 0
cuda_thread_block_size = 128
nThreads = 1
cellscale = 1
Lazy_Input_Generator(input_file_path,field,chain_list,chiN,dS,npw,dt,\
initial_box,stress_scale,force_scale,d,chain_label,\
ends,diffuser_method,Nref,invzeta,kuhn_length,
stress_tol,force_tol,CellUpdater,cellscale,add_phase,\
space_group,non_primitive_centering,symmetrize,\
parallel_cuda,cuda_thread_block_size,nThreads)
def make_input(PHASE, REPLACE_lIST, WDIR):
field = REPLACE_lIST[0]
chain_list = REPLACE_lIST[1]
chiN = REPLACE_lIST[2]
npw = REPLACE_lIST[3]
initial_box = REPLACE_lIST[4]
d = REPLACE_lIST[5]
chain_label = REPLACE_lIST[6]
dS = REPLACE_lIST[7]
dt = REPLACE_lIST[8]
stress_scale = REPLACE_lIST[9]
force_scale = REPLACE_lIST[10]
INFILE = f'{PHASE}.in'
input_file_path = os.path.join(WDIR, INFILE)
Lazy_Input_Generator(input_file_path,field,chain_list,chiN,dS,npw,dt,\
initial_box,stress_scale,force_scale,d,chain_label,\
ends=True,diffuser_method='SOS',Nref=1,invzeta=0.1,\
kuhn_length=[1.0],stress_tol=1e-4,\
force_tol=1e-5)
spacing_3 = 1
sidechain_3_list = [sidearm_statistics_3,sidearm_length_3,sidearm_species_3,\
sidearm_composition_3,sidearm_coverage_3,spacing_3]
chain_list = [
backbone_list, sidechain_1_list, sidechain_2_list, sidechain_3_list
]
#dynamic parameters
dt = 0.1
stress_scale = 25 / dt
#parameters
field = './fields.in'
test_file = './LAMtest.in'
dS = 1
d = 1
initial_box = 20
npw = 128
k = 127
chiN = [0, 0, 0.1]
force_scale = [0.1]
ends = True
# Make Input File
Lazy_Input_Generator(test_file,field,chain_list,chiN,dS,npw,dt,\
initial_box,stress_scale,force_scale,d,chain_label,\
ends,diffuser_method='SOS',Nref=1,invzeta=0.1,\
kuhn_length=[1.0],stress_tol=1e-4,\
force_tol=1e-5,CellUpdater = 'Broyden',add_phase = True,\
space_group = 'Fd-3m:1',non_primitive_centering = 'True',\
symmetrize = None,parallel_cuda = 6,cuda_thread_block_size = 64,\
nThreads = 1)
sidearm_composition,sidearm_coverage1,spacing]
sidearm_composition = [1.0]
sidearm_species = [2]
sidearm_length = sidearm_length
sidearm_statistics = backbone_statistics
sidearm_coverage = 1 - sidearm_coverage1
sidechain_2_list = [sidearm_statistics,sidearm_length,sidearm_species,\
sidearm_composition,sidearm_coverage,spacing]
chain_list = [backbone_list, sidechain_1_list, sidechain_2_list]
#dynamic parameters
dt = 0.002
stress_scale = 0.001
force_scale = [1.0, 0.02]
#parameters
field = './fields.in'
test_file = './LAM.in'
dS = 1
d = 1
initial_box = 20
npw = 1024
chiN = [1.0]
# Make Input File
Lazy_Input_Generator(test_file,field,chain_list,chiN,dS,npw,dt,\
initial_box,stress_scale,force_scale,d,chain_label,\
diffuser_method='SOS',Nref=1,invzeta=0.1,\
kuhn_length=[1.0],stress_tol=1e-5,\
force_tol=5e-5)