Re: r23059 - in /trunk: lib/dispersion/b14.py test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py -- May 07, 2014 - 16:22

Hi Troels,

This commit has too much included.  Could you revert, then make a new
commit with only the "Speed-up by removing integer to float
conversion" part?

Cheers,

Edward




On 7 May 2014 16:17,  <tlinnet@xxxxxxxxxxxxx> wrote:
> Author: tlinnet
> Date: Wed May  7 16:17:47 2014
> New Revision: 23059
>
> URL: http://svn.gna.org/viewcvs/relax?rev=23059&view=rev
> Log:
> Speed-up by removing integer to float conversion.
>
> sr #3154: (https://gna.org/support/?3154) Implementation of Baldwin (2014) 
> B14 model - 2-site exact solution model for all time scales.
>
> This follows the tutorial for adding relaxation dispersion models at:
> http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging
>
> Modified:
>     trunk/lib/dispersion/b14.py
>     trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
>
> Modified: trunk/lib/dispersion/b14.py
> URL: 
> http://svn.gna.org/viewcvs/relax/trunk/lib/dispersion/b14.py?rev=23059&r1=23058&r2=23059&view=diff
> ==============================================================================
> --- trunk/lib/dispersion/b14.py (original)
> +++ trunk/lib/dispersion/b14.py Wed May  7 16:17:47 2014
> @@ -155,8 +155,8 @@
>
>      # The Carver and Richards (1972) alpha_minus short notation.
>      alpha_m = deltaR2 + k_AB - k_BA
> -    zeta = 2 * dw * alpha_m
> -    Psi = alpha_m**2 + 4 * k_BA * k_AB - dw**2
> +    zeta = 2.0 * dw * alpha_m
> +    Psi = alpha_m**2 + 4.0 * k_BA * k_AB - dw**2
>
>      # Repetitive calculations (to speed up calculations).
>      dw2 = dw**2
>
> Modified: trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py
> URL: 
> http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py?rev=23059&r1=23058&r2=23059&view=diff
> ==============================================================================
> --- trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py  
> (original)
> +++ trunk/test_suite/system_tests/scripts/relax_disp/cpmg_synthetic.py  Wed 
> May  7 16:17:47 2014
> @@ -11,15 +11,24 @@
>  from data_store import Relax_data_store; ds = Relax_data_store()
>  from pipe_control.mol_res_spin import return_spin
>  from specific_analyses.relax_disp.data import generate_r20_key, 
> loop_exp_frq, loop_offset_point
> -from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_SQ, 
> MODEL_PARAMS
>  from specific_analyses.relax_disp import optimisation
>  from status import Status; status = Status()
> +# The variables already defined in relax.
> +from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_SQ, 
> MODEL_PARAMS
> +# Analytical
> +from specific_analyses.relax_disp.variables import MODEL_CR72, MODEL_IT99, 
> MODEL_TSMFK01, MODEL_B14
> +# Analytical full
> +from specific_analyses.relax_disp.variables import MODEL_CR72_FULL, 
> MODEL_B14_FULL
> +# NS
> +from specific_analyses.relax_disp.variables import MODEL_NS_CPMG_2SITE_3D, 
> MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_EXPANDED
> +# NS full
> +from specific_analyses.relax_disp.variables import 
> MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_STAR_FULL
>
>  # Analysis variables.
>  #####################
>  # The dispersion model to test.
>  if not hasattr(ds, 'data'):
> -    model = "CR72"
> +    model_create = "CR72"
>
>      ## Experiments
>      # Exp 1
>
>
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