Author: varioustoxins
Date: Thu Mar 29 17:51:27 2007
New Revision: 3244
URL: http://svn.gna.org/viewcvs/relax?rev=3244&view=rev
Log:
reverted maths_fns/mf.py to r3240
svn merge -r 3241:3240
svn+ssh://varioustoxins@xxxxxxxxxxx/svn/relax/branches/multi_processor/maths_fns/mf.py
maths_fns/mf.py
Modified:
branches/multi_processor/maths_fns/mf.py
Modified: branches/multi_processor/maths_fns/mf.py
URL:
http://svn.gna.org/viewcvs/relax/branches/multi_processor/maths_fns/mf.py?rev=3244&r1=3243&r2=3244&view=diff
==============================================================================
--- branches/multi_processor/maths_fns/mf.py (original)
+++ branches/multi_processor/maths_fns/mf.py Thu Mar 29 17:51:27 2007
@@ -37,11 +37,7 @@
class Mf:
- def __init__(self, init_params=None, param_set=None, diff_type=None,
diff_params=None,
- scaling_matrix=None, num_res=None, equations=None,
param_types=None,
- param_values=None, relax_data=None, errors=None,
bond_length=None,
- csa=None, num_frq=0, frq=None, num_ri=None,
remap_table=None, noe_r1_table=None,
- ri_labels=None, gx=0, gh=0, g_ratio=0, h_bar=0, mu0=0,
num_params=None, vectors=None):
+ def __init__(self, init_params=None, param_set=None, diff_type=None,
diff_params=None, scaling_matrix=None, num_res=None, equations=None,
param_types=None, param_values=None, relax_data=None, errors=None,
bond_length=None, csa=None, num_frq=0, frq=None, num_ri=None,
remap_table=None, noe_r1_table=None, ri_labels=None, gx=0, gh=0, g_ratio=0,
h_bar=0, mu0=0, num_params=None, vectors=None):
"""The model-free minimisation class.
This class should be initialised before every calculation.
@@ -49,8 +45,7 @@
Arguments
~~~~~~~~~
- FIXME: widths
- FIXME: no arguments
+
equation: The model-free equation string which should be either
'mf_orig' or 'mf_ext'.
param_types: An array of the parameter types used in minimisation.
@@ -120,7 +115,7 @@
dthetaj dthetaj
- dNOE() gH 1 / dsigma_noe()
dR1() \
+ dNOE() gH 1 / dsigma_noe()
dR1() \
------- = -- . ------- . | R1() . ------------ - sigma_noe() .
------- |
dthetaj gN R1()**2 \ dthetaj
dthetaj /
@@ -146,11 +141,11 @@
dthetai.dthetaj dthetai.dthetaj
- d2NOE() gH 1 / / dR1()
dR1() d2R1() \
+ d2NOE() gH 1 / / dR1()
dR1() d2R1() \
--------------- = -- . ------- . | sigma_noe() . | 2 . ------- .
------- - R1() . --------------- |
dthetai.dthetaj gN R1()**3 \ \ dthetai
dthetaj dthetai.dthetaj /
- / dsigma_noe() dR1() dR1() dsigma_noe()
d2sigma_noe() \ \
+ / dsigma_noe() dR1() dR1() dsigma_noe()
d2sigma_noe() \ \
- R1() . | ------------ . ------- + ------- . ------------ -
R1() . --------------- | |
\ dthetai dthetaj dthetai dthetaj
dthetai.dthetaj / /
@@ -173,7 +168,7 @@
The chi-sqared gradient
~~~~~~~~~~~~~~~~~~~~~~~
_n_
- dChi2 \ / Ri - Ri() dRi() \
+ dChi2 \ / Ri - Ri() dRi() \
------- = -2 > | ---------- . ------- |
dthetaj /__ \ sigma_i**2 dthetaj /
i=1
@@ -187,7 +182,7 @@
The chi-sqared Hessian
~~~~~~~~~~~~~~~~~~~~~~
_n_
- d2chi2 \ 1 / dRi() dRi()
d2Ri() \
+ d2chi2 \ 1 / dRi() dRi()
d2Ri() \
--------------- = 2 > ---------- | ------- . ------- - (Ri -
Ri()) . --------------- |
dthetaj.dthetak /__ sigma_i**2 \ dthetaj dthetak
dthetaj.dthetak /
i=1
r3244 - /branches/multi_processor/maths_fns/mf.py