Author: varioustoxins
Date: Tue Mar 27 15:35:16 2007
New Revision: 3241
URL: http://svn.gna.org/viewcvs/relax?rev=3241&view=rev
Log:
installation of simplistic remote minimisation command
Modified:
branches/multi_processor/maths_fns/mf.py
branches/multi_processor/multi/mpi4py_processor.py
Modified: branches/multi_processor/maths_fns/mf.py
URL:
http://svn.gna.org/viewcvs/relax/branches/multi_processor/maths_fns/mf.py?rev=3241&r1=3240&r2=3241&view=diff
==============================================================================
--- branches/multi_processor/maths_fns/mf.py (original)
+++ branches/multi_processor/maths_fns/mf.py Tue Mar 27 15:35:16 2007
@@ -37,7 +37,11 @@
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.
@@ -45,7 +49,8 @@
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.
@@ -115,7 +120,7 @@
dthetaj dthetaj
- dNOE() gH 1 /
dsigma_noe() dR1() \
+ dNOE() gH 1 /
dsigma_noe() dR1() \
------- = -- . ------- . | R1() . ------------ -
sigma_noe() . ------- |
dthetaj gN R1()**2 \
dthetaj dthetaj /
@@ -141,11 +146,11 @@
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 / /
@@ -168,7 +173,7 @@
The chi-sqared gradient
~~~~~~~~~~~~~~~~~~~~~~~
_n_
- dChi2 \ / Ri - Ri() dRi() \
+ dChi2 \ / Ri - Ri() dRi() \
------- = -2 > | ---------- . ------- |
dthetaj /__ \ sigma_i**2 dthetaj /
i=1
@@ -182,7 +187,7 @@
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
Modified: branches/multi_processor/multi/mpi4py_processor.py
URL:
http://svn.gna.org/viewcvs/relax/branches/multi_processor/multi/mpi4py_processor.py?rev=3241&r1=3240&r2=3241&view=diff
==============================================================================
--- branches/multi_processor/multi/mpi4py_processor.py (original)
+++ branches/multi_processor/multi/mpi4py_processor.py Tue Mar 27
15:35:16 2007
@@ -5,6 +5,9 @@
import os
import math
+#FIXME: me move top generic command module
+from maths_fns.mf import Mf
+from minimise.generic import generic_minimise
# load mpi
try:
@@ -74,6 +77,7 @@
NULL_RESULT=Null_result_command()
+
class Slave_command(object):
def run(self,processor):
pass
@@ -92,6 +96,41 @@
msg = processor.get_name()
result = Result_string(msg,True)
processor.return_object(result)
+
+class MF_minimise_command(Slave_command):
+ def __init__(self):
+ #!! 'a0':1.0,'mu':0.0001,'eta':0.1,
+ self.minimise_map={'args':(), 'x0':None, 'min_algor':None,
'min_options':None, 'func_tol':1e-25, 'grad_tol':None,
+ 'maxiter':1e6, 'A':None, 'b':'None', 'l':None,
'u':None, 'c':None, 'dc':None, 'd2c':None,
+ 'dc':None, 'd2c':None, 'full_output':0,
'print_flag':0,
+ 'print_prefix':""}
+
+
+
+ self.mf_map={'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}
+
+
+ #FIXME: bad names
+ def set_mf(self, **kwargs):
+ self.mf_map.update(**kwargs)
+
+
+ def set_minimise(self,**kwargs):
+ self.minimise_map.update(**kwargs)
+
+ def build_mf(self):
+ return Mf(**self.mf_map)
+
+ def do_minimise(self):
+ return generic_minimise(func=self.mf.func,
dfunc=self.mf.dfunc, d2func=self.mf.d2func, **self.minimise_map)
+
+ def run(self,processor):
+ self.mf = self.build_mf()
+ self.results = generic_minimise(func=self.mf.func,
dfunc=self.mf.dfunc, d2func=self.mf.d2func, **self.minimise_map)
#FIXME do some inheritance
class Mpi4py_processor:
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