Class Mf

Instance Methods

__init__(self, relax, test_name)
Class for testing various aspects specific to model-free analysis.

create_m4(self, run)
Testing the creation of model-free model m4.

opendx_s2_te_rex(self, run)
The OpenDX {S2, te, Rex} mapping test.

opendx_theta_phi_da(self, run)
The OpenDX {theta, phi, Da} mapping test.

opendx_tm_s2_te(self, run)
The OpenDX {local_tm, S2, te} mapping test.

opt_constr_bfgs_back_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_constr_bfgs_mt_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_constr_cd_back_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_constr_cd_mt_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_constr_newton_gmw_back_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_constr_sd_back_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_constr_sd_mt_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_grid_search_S2_0_970_te_2048_Rex_0_149(self, run)
Optimisation test.

opt_setup_S2_0_970_te_2048_Rex_0_149(self, run)
Setup the run for testing optimisation.

read_relax_data(self, run)
The relaxation data reading test.

read_results(self, run)
The results reading test.

print_error(self, name)
Function for printing a residue mismatch.

select_m4(self, run)
Testing the selection of model-free model m4.

set_bond_length(self, run)
Testing the setting of the bond length.

set_csa(self, run)
Testing the setting of the CSA value.

set_csa_bond_length(self, run)
Testing the setting of the CSA value and bond length simultaneously.

test_values(self, val1, val2, error=None, name=None, scale=1.0, max=0)
Test that value 1 is equal to value 2, within the error.

Method Details

opt_constr_bfgs_back_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    BFGS optimisation.
    Backtracking line search.
    Constrained.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_constr_bfgs_mt_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    BFGS optimisation.
    More and Thuente line search.
    Constrained.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_constr_cd_back_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    Coordinate descent optimisation.
    Backtracking line search.
    Constrained.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_constr_cd_mt_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    Coordinate descent optimisation.
    More and Thuente line search.
    Constrained.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_constr_newton_gmw_back_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    Newton optimisation.
    GMW Hessian modification.
    Backtracking line search.
    Constrained.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_constr_newton_gmw_mt_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    Newton optimisation.
    GMW Hessian modification.
    More and Thuente line search.
    Constrained.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_constr_sd_back_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    Steepest descent optimisation.
    Backtracking line search.
    Constrained.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_constr_sd_mt_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    Steepest descent optimisation.
    More and Thuente line search.
    Constrained.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_grid_search_S2_0_970_te_2048_Rex_0_149(self, run)

Optimisation test.

The optimisation options are:
    Constrained grid search.

The true data set is:
    S2  = 0.970
    te  = 2048 ps
    Rex = 0.149 s^-1

opt_setup_S2_0_970_te_2048_Rex_0_149(self, run)

Setup the run for testing optimisation.

The data set is:
    S2 = 0.970.
    te = 2048 ps.
    Rex = 0.149 s^-1.