def names_of_parameters(potential_name):
"""Lists the names of the parameters of a potential, bond order factor, charge relaxation mode or coulomb summation mode.
For a potential, a simple list of names is returned. For a bond order factor, the
parameters are categorised according to the number of targets they apply to
(single element, pair, etc.). So, for a bond order factor, a list of lists is
returned, where the first list contains the single element parameters, the second
list the pair parameters etc.
Parameters:
potential_name: string
the name of the potential or bond order factor
"""
if(is_potential(potential_name)):
param_codes = pf.pysic_interface.names_of_parameters_of_potential(potential_name).transpose()
param_names = []
n_params = number_of_parameters(potential_name)
index = 0
for code in param_codes:
if index < n_params:
param_names.append(pu.ints2str(code).strip())
index += 1
return param_names
elif(is_bond_order_factor(potential_name)):
n_targets = pf.pysic_interface.number_of_targets_of_bond_order_factor(potential_name)
param_codes = [ [0] ]*2
param_names = [ [] ]*2
n_params = number_of_parameters(potential_name)
for i in range(2):
param_codes[i] = pf.pysic_interface.names_of_parameters_of_bond_order_factor(potential_name,i+1).transpose()
param_names[i] = [""]*n_params[i]
target_index = 0
for target_codes in param_codes:
index = 0
for code in target_codes:
if index < n_params[target_index]:
param_names[target_index][index] = pu.ints2str(code).strip()
index += 1
target_index += 1
return param_names
elif(is_charge_relaxation(potential_name)):
return ChargeRelaxation.relaxation_parameters[potential_name]
elif(is_coulomb_summation(potential_name)):
return CoulombSummation.summation_parameters[potential_name]
else:
return []
def list_valid_potentials():
"""A list of names of potentials currently known by the core.
The method retrieves from the core a list of the names of different potentials
currently implemented. Since the fortran core is directly accessed, any
updates made in the core source code should get noticed automatically.
"""
n_pots = pf.pysic_interface.number_of_potentials()
pot_codes = pf.pysic_interface.list_valid_potentials(n_pots).transpose()
pot_names = []
for code in pot_codes:
pot_names.append(pu.ints2str(code))
return pot_names
def list_valid_bond_order_factors():
"""A list of names of bond order factors currently known by the core.
The method retrieves from the core a list of the names of different bond factors
currently implemented. Since the fortran core is directly accessed, any
updates made in the core source code should get noticed automatically.
"""
n_bonds = pf.pysic_interface.number_of_bond_order_factors()
bond_codes = pf.pysic_interface.list_valid_bond_order_factors(n_bonds).transpose()
bond_names = []
for code in bond_codes:
bond_names.append(pu.ints2str(code))
return bond_names
def list_valid_potentials():
"""A list of names of potentials currently known by the core.
The method retrieves from the core a list of the names of different potentials
currently implemented. Since the fortran core is directly accessed, any
updates made in the core source code should get noticed automatically.
"""
n_pots = pf.pysic_interface.number_of_potentials()
pot_codes = pf.pysic_interface.list_valid_potentials(n_pots).transpose()
pot_names = []
for code in pot_codes:
pot_names.append(pu.ints2str(code))
return pot_names
def list_valid_bond_order_factors():
"""A list of names of bond order factors currently known by the core.
The method retrieves from the core a list of the names of different bond factors
currently implemented. Since the fortran core is directly accessed, any
updates made in the core source code should get noticed automatically.
"""
n_bonds = pf.pysic_interface.number_of_bond_order_factors()
bond_codes = pf.pysic_interface.list_valid_bond_order_factors(
n_bonds).transpose()
bond_names = []
for code in bond_codes:
bond_names.append(pu.ints2str(code))
return bond_names
def descriptions_of_parameters(potential_name):
"""Returns a list of strings containing physical names of the parameters of a potential, bond order factor, or charge relaxation mode,
e.g., 'spring constant' or 'decay length'.
For a potential, a simple list of descriptions is returned. For a bond order factor, the
parameters are categorised according to the number of targets they apply to
(single element, pair, etc.). So, for a bond order factor, a list of lists is
returned, where the first list contains the single element parameters, the second
list the pair parameters etc.
Parameters:
potential_name: string
the name of the potential or bond order factor
"""
if (is_potential(potential_name)):
param_codes = pf.pysic_interface.descriptions_of_parameters_of_potential(
potential_name).transpose()
param_notes = []
n_params = number_of_parameters(potential_name)
index = 0
for code in param_codes:
if index < n_params:
param_notes.append(pu.ints2str(code).strip())
index += 1
elif (is_bond_order_factor(potential_name)):
n_targets = pf.pysic_interface.number_of_targets_of_bond_order_factor(
potential_name)
param_codes = [[0]] * n_targets
param_names = [[]] * n_targets
n_params = number_of_parameters(potential_name)
for i in range(n_targets):
param_codes[
i] = pf.pysic_interface.descriptions_of_parameters_of_bond_order_factor(
potential_name, i + 1).transpose()
param_names[i] = [""] * n_params[i]
target_index = 0
for target_codes in param_codes:
index = 0
for code in target_codes:
if index < n_params[target_index]:
param_names[target_index][index] = pu.ints2str(
code).strip()
index += 1
target_index += 1
return param_names
elif (is_charge_relaxation(potential_name)):
return ChargeRelaxation.relaxation_parameter_descriptions[
potential_name]
elif (is_coulomb_summation(potential_name)):
return CoulombSummation.summation_parameter_descriptions[
potential_name]
else:
return []
return param_notes