def read_monomer_rules(rule_file):
input_file = open(rule_file, 'r')
lines = input_file.readlines()
Monomer_rule_list = []
for i in range(len(lines)):
if '#' in lines[i]:
rule_name = lines[i]
rule_name = rule_name.strip('# ')
rule_neighbor_order = int(lines[i + 1])
rule_neighbor_arrangement = lines[i + 2].strip()
rule_home_atom_list = lines[i + 3].split()
rule_home_atom_list = [
int(i) for i in rule_home_atom_list
] ###### still part of the ugly thing I don't like
rule_neighbor_atom_list = lines[i + 4].split()
rule_neighbor_atom_list = [
int(i) for i in rule_neighbor_atom_list
] ###### still part of the ugly thing I don't like
rule_phase = lines[i + 5].strip()
rule_plane = lines[i + 6].strip()
Monomer_rule = clusters.ClusterObj(rule_name, rule_neighbor_order,
rule_neighbor_arrangement,
rule_home_atom_list,
rule_neighbor_atom_list,
rule_phase, rule_plane)
Monomer_rule_list.append(Monomer_rule)
input_file.close()
return Monomer_rule_list
def write_cluster_rules(rule_file):
output = open(rule_file, 'w')
new_rule = True
while new_rule == True:
Cluster_rule = clusters.ClusterObj()
Cluster_rule.create_rule()
output.write('# ' + str(Cluster_rule.name) + '\n')
output.write(str(Cluster_rule.neighbor_order) + '\n')
output.write(str(Cluster_rule.neighbor_arrangement) + '\n')
output.write(str(Cluster_rule.home_atom_list) + '\n')
output.write(str(Cluster_rule.neighbor_atom_list) + '\n')
output.write(str(Cluster_rule.phase) + '\n')
output.write(str(Cluster_rule.plane) + '\n')
output.write(str(Cluster_rule.composition) + '\n')
if input('Add another rule? (Y/N): ') == 'N':
new_rule = False
output.close()
def read_cluster_rules(rule_file):
input_file = open(rule_file, 'r')
lines = input_file.readlines()
Cluster_rule_list = []
for i in range(len(lines)):
if '#' in lines[i]:
Cluster_rule = clusters.ClusterObj()
name = lines[i]
Cluster_rule.set_name(name.strip('# '))
Cluster_rule.set_neighbor_order(int(lines[i + 1]))
Cluster_rule.set_neighbor_arrangement(lines[i + 2].strip())
Cluster_rule.set_home_atom_list(lines[i + 3].split())
Cluster_rule.set_neighbor_atom_list(lines[i + 4].split())
Cluster_rule.set_phase(lines[i + 5].strip())
Cluster_rule.set_plane(lines[i + 6].strip())
Cluster_rule_list.append(Cluster_rule)
input_file.close()
return Cluster_rule_list