def parse_constraints(self,constraint_dict):
"""This function converts constraints which are input as a dictionary
to lists compatible with the function to obtain scaling coefficients."""
coefficient_mins = []
coefficient_maxs = []
if constraint_dict:
for key in constraint_dict.keys():
if '_' not in key:
constraint_dict[key+'_'+self._default_site] = \
constraint_dict[key]
del constraint_dict[key]
for ads in self.parameter_names:
if ads not in constraint_dict:
constr = self.default_constraints
elif not hasattr(constraint_dict[ads], '__iter__'):
constr = self.default_constraints
else:
constr = constraint_dict[ads]
minvs,maxvs = parse_constraint(constr,ads)
coefficient_mins.append(minvs)
coefficient_maxs.append(maxvs)
self.coefficient_mins = coefficient_mins
self.coefficient_maxs = coefficient_maxs
return coefficient_mins, coefficient_maxs
def parse_constraints(self, constraint_dict):
"""This function converts constraints which are input as a dictionary
to lists compatible with the function to obtain scaling coefficients."""
coefficient_mins = []
coefficient_maxs = []
if constraint_dict:
for key in constraint_dict.keys():
if '_' not in key:
constraint_dict[key+'_'+self._default_site] = \
constraint_dict[key]
del constraint_dict[key]
for ads in self.adsorbate_names:
if ads not in constraint_dict:
constr = self.default_constraints
else:
constr = constraint_dict[ads]
minvs, maxvs = parse_constraint(constr, ads)
coefficient_mins.append(minvs)
coefficient_maxs.append(maxvs)
self.coefficient_mins = coefficient_mins
self.coefficient_maxs = coefficient_maxs
return coefficient_mins, coefficient_maxs
def get_interaction_scaling_matrix(self):
interaction_dict = self.get_interaction_info()
cross_names = self.interaction_cross_term_names
if cross_names:
param_names = self.adsorbate_names + cross_names
else:
param_names = self.adsorbate_names
constraint_dict = {}
if not self.interaction_scaling_constraint_dict:
self.interaction_scaling_constraint_dict = self.scaling_constraint_dict.copy(
)
for ads in self.interaction_scaling_constraint_dict:
if '-' not in ads:
constr = self.interaction_scaling_constraint_dict[ads]
new_constr = []
#preserve only 0 constraints
for ci in constr:
if ci != 0:
new_constr.append(None)
else:
new_constr.append(0)
constraint_dict[ads] = new_constr
for ads in self.interaction_scaling_constraint_dict:
if '&' in ads:
a, b = ads.split('&')
a, b = sorted([a, b])
new_ads = '&'.join([a, b])
constraint_dict[
new_ads] = self.interaction_scaling_constraint_dict[ads]
else:
constraint_dict[
ads] = self.interaction_scaling_constraint_dict[ads]
#get mins/maxs
interaction_mins = []
interaction_maxs = []
if self.default_interaction_constraints is None:
self.default_interaction_constraints = [None] * (
len(self.descriptor_names) + 1)
for p in param_names:
if p not in constraint_dict:
constr = self.default_interaction_constraints
else:
constr = constraint_dict[p]
minvs, maxvs = parse_constraint(constr, p)
interaction_mins.append(minvs)
interaction_maxs.append(maxvs)
#get coefficient matrix
C = catmap.functions.scaling_coefficient_matrix(
interaction_dict, self.descriptor_dict, self.surface_names,
param_names, interaction_mins, interaction_maxs)
self.interaction_coefficient_matrix = C.T
return self.interaction_coefficient_matrix
def get_interaction_scaling_matrix(self):
cross_names = self.interaction_cross_term_names
if cross_names:
param_names = self.adsorbate_names + cross_names
else:
param_names = self.adsorbate_names
interaction_dict = self.get_interaction_info()
constraint_dict = {}
if not self.interaction_scaling_constraint_dict:
self.interaction_scaling_constraint_dict = self.scaling_constraint_dict
for ads in self.interaction_scaling_constraint_dict:
if '-' not in ads:
constr = self.interaction_scaling_constraint_dict[ads]
new_constr = []
#preserve only 0 constraints
for ci in constr:
if ci != 0:
new_constr.append(None)
else:
new_constr.append(0)
constraint_dict[ads] = new_constr
for ads in self.interaction_scaling_constraint_dict:
if '&' in ads:
a,b = ads.split('&')
a,b = sorted([a,b])
new_ads = '&'.join([a,b])
constraint_dict[new_ads] = self.interaction_scaling_constraint_dict[ads]
else:
constraint_dict[ads] = self.interaction_scaling_constraint_dict[ads]
#get mins/maxs
interaction_mins = []
interaction_maxs = []
if self.default_interaction_constraints is None:
self.default_interaction_constraints = [None]*(len(self.descriptor_names)+1)
for p in param_names:
if p not in constraint_dict:
constr = self.default_interaction_constraints
else:
constr = constraint_dict[p]
minvs,maxvs = parse_constraint(constr,p)
interaction_mins.append(minvs)
interaction_maxs.append(maxvs)
#get coefficient matrix
C = catmap.functions.scaling_coefficient_matrix(
interaction_dict, self.descriptor_dict,
self.surface_names,
param_names,
interaction_mins,
interaction_maxs)
self.interaction_coefficient_matrix = C.T
return self.interaction_coefficient_matrix
