Trusted, Bureaucrats, Administrators
1,660
edits
Changes
Jump to navigation
Jump to search
# Add more spins here.
spins = [
['Ala', 1, 'N', {'r2': {r20_key_1: 25.0, r20_key_2: 24.0}, 'r2a': {r20_key_1: 25.0, r20_key_2: 24.0}, 'r2b': {r20_key_1: 25.0, r20_key_2: 24.0}, 'kex': 2200.0, 'pA': 0.993, 'dw': 30.05} ]
#['Ala', 2, 'N', {'r2': {r20_key_1: 15.0, r20_key_2: 14.0}, 'r2a': {r20_key_1: 15.0, r20_key_2: 14.0}, 'r2b': {r20_key_1: 15.0, r20_key_2: 14.0}, 'kex': 2200.0, 'pA': 0.993, 'dw': 1.5} ]
]
# To map the hypersurface of chi2, when altering kex, dw and pA.
if not hasattr(ds, 'opendx'):
#ds.opendx = False #ds.opendx = True
# Which parameters to map on chi2 surface.
cur_spin_id = ":%i@%s"%(res_num, spin_name)
cur_spin = return_spin(cur_spin_id)
# Save all the paramers to loop throgh later.
ds.model_analyse_params = cur_spin.params
par_dic = {}
clust_r2 = clust_params[mo_param]
set_r2 = params[mo_param]
for key, val in getattr(cur_spin, mo_param)min_r2.items():
grid_r2_frq = grid_r2[key]
min_r2_frq = min_r2[key]
