Author: bugman
Date: Fri Nov 22 16:50:47 2013
New Revision: 21605
URL: http://svn.gna.org/viewcvs/relax?rev=21605&view=rev
Log:
Eliminated the MODEL_LIST_CPMG_NUM variable.
This was far too specific and its misuse caused a bug in the target function
of a number of
dispersion models.
Modified:
branches/relax_disp/specific_analyses/relax_disp/optimisation.py
branches/relax_disp/specific_analyses/relax_disp/variables.py
branches/relax_disp/target_functions/relax_disp.py
Modified: branches/relax_disp/specific_analyses/relax_disp/optimisation.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/optimisation.py?rev=21605&r1=21604&r2=21605&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/optimisation.py
(original)
+++ branches/relax_disp/specific_analyses/relax_disp/optimisation.py Fri Nov
22 16:50:47 2013
@@ -37,7 +37,7 @@
from multi import Memo, Result_command, Slave_command
from specific_analyses.relax_disp.disp_data import has_disp_data,
has_proton_mmq_cpmg, loop_exp_frq, loop_exp_frq_point, loop_point,
pack_back_calc_r2eff, return_cpmg_frqs, return_index_from_disp_point,
return_index_from_exp_type, return_index_from_frq, return_offset_data,
return_param_key_from_data, return_r1_data, return_r2eff_arrays,
return_spin_lock_nu1, return_value_from_frq_index
from specific_analyses.relax_disp.parameters import assemble_param_vector,
disassemble_param_vector, linear_constraints, loop_parameters,
param_conversion, param_num
-from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_PROTON_MQ,
EXP_TYPE_CPMG_PROTON_SQ, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94,
MODEL_LIST_CPMG_NUM, MODEL_LIST_MMQ, MODEL_LM63, MODEL_M61, MODEL_M61B,
MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_TAP03, MODEL_TP02
+from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_PROTON_MQ,
EXP_TYPE_CPMG_PROTON_SQ, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94,
MODEL_LIST_MMQ, MODEL_LM63, MODEL_M61, MODEL_M61B, MODEL_MP05,
MODEL_NS_R1RHO_2SITE, MODEL_TAP03, MODEL_TP02
from target_functions.relax_disp import Dispersion
Modified: branches/relax_disp/specific_analyses/relax_disp/variables.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/variables.py?rev=21605&r1=21604&r2=21605&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/variables.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/variables.py Fri Nov 22
16:50:47 2013
@@ -158,6 +158,3 @@
MODEL_LIST_NUMERIC = [MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL,
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL,
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_R1RHO_2SITE, MODEL_MMQ_2SITE]
"""The list of all numeric models."""
-
-MODEL_LIST_CPMG_NUM = [MODEL_MQ_CR72, MODEL_MMQ_2SITE,
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL,
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR,
MODEL_NS_CPMG_2SITE_STAR_FULL]
-"""The list of all models which require the 'power' or the number of CPMG
blocks."""
Modified: branches/relax_disp/target_functions/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/target_functions/relax_disp.py?rev=21605&r1=21604&r2=21605&view=diff
==============================================================================
--- branches/relax_disp/target_functions/relax_disp.py (original)
+++ branches/relax_disp/target_functions/relax_disp.py Fri Nov 22 16:50:47
2013
@@ -49,7 +49,7 @@
from lib.dispersion.tsmfk01 import r2eff_TSMFK01
from lib.errors import RelaxError
from target_functions.chi2 import chi2
-from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_DQ,
EXP_TYPE_CPMG_MQ, EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_CPMG_PROTON_SQ,
EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_ZQ, EXP_TYPE_R1RHO, MODEL_CR72,
MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_CPMG,
MODEL_LIST_CPMG_NUM, MODEL_LIST_FULL, MODEL_LIST_MMQ, MODEL_LIST_MQ_CPMG,
MODEL_LIST_R1RHO, MODEL_LM63, MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B,
MODEL_MMQ_2SITE, MODEL_MP05, MODEL_MQ_CR72, MODEL_NOREX,
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL,
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR,
MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_R1RHO_2SITE, MODEL_R2EFF,
MODEL_TAP03, MODEL_TP02, MODEL_TSMFK01
+from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_DQ,
EXP_TYPE_CPMG_MQ, EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_CPMG_PROTON_SQ,
EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_ZQ, EXP_TYPE_R1RHO, MODEL_CR72,
MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_FULL,
MODEL_LIST_MMQ, MODEL_LIST_MQ_CPMG, MODEL_LIST_R1RHO, MODEL_LM63,
MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_MMQ_2SITE, MODEL_MP05,
MODEL_MQ_CR72, MODEL_NOREX, MODEL_NS_CPMG_2SITE_3D,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED,
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL,
MODEL_NS_R1RHO_2SITE, MODEL_R2EFF, MODEL_TAP03, MODEL_TP02, MODEL_TSMFK01
class Dispersion:
@@ -220,9 +220,9 @@
if model in [MODEL_NS_R1RHO_2SITE]:
self.M0 = zeros(6, float64)
- # The number of CPMG blocks.
- if model in MODEL_LIST_CPMG_NUM:
- # The matrix exponential power array.
+ # Special CPMG-type data structures.
+ if model in [MODEL_MQ_CR72, MODEL_MMQ_2SITE, MODEL_NS_CPMG_2SITE_3D,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED,
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_TSMFK01]:
+ # The number of CPMG blocks.
self.power = []
for exp_type_index in range(self.num_exp):
self.power.append([])
@@ -231,8 +231,7 @@
for i in
range(self.num_disp_points[exp_type_index][frq_index]):
self.power[exp_type_index][frq_index][i] =
int(round(self.cpmg_frqs[exp_type_index][frq_index][i] *
self.relax_times[exp_type_index][frq_index]))
- # The tau_cpmg times - recalculated to avoid any user induced
truncation in the input files.
- if model in [MODEL_MQ_CR72, MODEL_MMQ_2SITE, MODEL_NS_CPMG_2SITE_3D,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED,
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_TSMFK01]:
+ # The tau_cpmg times - recalculated to avoid any user induced
truncation in the input files.
self.tau_cpmg = []
for exp_type_index in range(len(values)):
self.tau_cpmg.append([])
r21605 - in /branches/relax_disp: specific_analyses/relax_disp/ target_functions/