Author: tlinnet
Date: Thu May 8 14:54:04 2014
New Revision: 23084
URL: http://svn.gna.org/viewcvs/relax?rev=23084&view=rev
Log:
Added B14 to the the dispersion auto-analysis.
The B14 models will not create output files until this is done.
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#The_GUI
Modified:
trunk/auto_analyses/relax_disp.py
Modified: trunk/auto_analyses/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp.py?rev=23084&r1=23083&r2=23084&view=diff
==============================================================================
--- trunk/auto_analyses/relax_disp.py (original)
+++ trunk/auto_analyses/relax_disp.py Thu May 8 14:54:04 2014
@@ -36,7 +36,7 @@
from pipe_control.pipes import has_pipe
from prompt.interpreter import Interpreter
from specific_analyses.relax_disp.data import has_exponential_exp_type,
has_cpmg_exp_type, has_fixed_time_exp_type, has_r1rho_exp_type, loop_frq
-from specific_analyses.relax_disp.variables import MODEL_CR72,
MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_ANALYTIC,
MODEL_LIST_R1RHO, MODEL_LIST_R1RHO_FULL, MODEL_LM63, MODEL_LM63_3SITE,
MODEL_M61, MODEL_M61B, MODEL_MP05, MODEL_MMQ_CR72, 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_MMQ_2SITE,
MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR, MODEL_NS_R1RHO_2SITE,
MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_PARAMS, MODEL_R2EFF,
MODEL_TAP03, MODEL_TP02, MODEL_TSMFK01
+from specific_analyses.relax_disp.variables import MODEL_B14,
MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99,
MODEL_LIST_ANALYTIC, MODEL_LIST_R1RHO, MODEL_LIST_R1RHO_FULL, MODEL_LM63,
MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_MP05, MODEL_MMQ_CR72,
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_MMQ_2SITE, MODEL_NS_MMQ_3SITE,
MODEL_NS_MMQ_3SITE_LINEAR, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE,
MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_PARAMS, MODEL_R2EFF, MODEL_TAP03,
MODEL_TP02, MODEL_TSMFK01
from status import Status; status = Status()
@@ -561,12 +561,12 @@
self.interpreter.value.write(param='w_eff', file='w_eff.out',
dir=path, force=True)
# The R20 parameter.
- if has_cpmg_exp_type() and model in [None, MODEL_LM63, MODEL_CR72,
MODEL_IT99, MODEL_M61, MODEL_DPL94, MODEL_M61B, MODEL_MMQ_CR72,
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_STAR,
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE,
MODEL_NS_MMQ_3SITE_LINEAR]:
+ if has_cpmg_exp_type() and model in [None, MODEL_LM63, MODEL_B14,
MODEL_CR72, MODEL_IT99, MODEL_M61, MODEL_DPL94, MODEL_M61B, MODEL_MMQ_CR72,
MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_STAR,
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE,
MODEL_NS_MMQ_3SITE_LINEAR]:
self.interpreter.value.write(param='r2', file='r20.out',
dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='r2', file='r20.agr', dir=path, force=True)
# The R20A and R20B parameters.
- if has_cpmg_exp_type() and model in [None, MODEL_CR72_FULL,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_STAR_FULL]:
+ if has_cpmg_exp_type() and model in [None, MODEL_B14_FULL,
MODEL_CR72_FULL, MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_STAR_FULL]:
self.interpreter.value.write(param='r2a', file='r20a.out',
dir=path, force=True)
self.interpreter.value.write(param='r2b', file='r20b.out',
dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='r2a', file='r20a.agr', dir=path, force=True)
@@ -578,7 +578,7 @@
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='r2', file='r1rho0.agr', dir=path, force=True)
# The pA, pB, and pC parameters.
- if model in [None, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99,
MODEL_M61B, MODEL_MMQ_CR72, 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_MMQ_2SITE, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE,
MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_TP02, MODEL_TAP03, MODEL_MP05,
MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR]:
+ if model in [None, MODEL_B14, MODEL_B14_FULL, MODEL_CR72,
MODEL_CR72_FULL, MODEL_IT99, MODEL_M61B, MODEL_MMQ_CR72,
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_MMQ_2SITE, MODEL_NS_R1RHO_2SITE,
MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_TP02, MODEL_TAP03,
MODEL_MP05, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR]:
self.interpreter.value.write(param='pA', file='pA.out',
dir=path, force=True)
self.interpreter.value.write(param='pB', file='pB.out',
dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='pA', file='pA.agr', dir=path, force=True)
@@ -600,7 +600,7 @@
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='phi_ex_C', file='phi_ex_C.agr', dir=path, force=True)
# The dw parameter.
- if model in [None, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99,
MODEL_M61B, MODEL_MMQ_CR72, 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_MMQ_2SITE, MODEL_NS_R1RHO_2SITE, MODEL_TP02, MODEL_TAP03,
MODEL_MP05, MODEL_TSMFK01]:
+ if model in [None, MODEL_B14, MODEL_B14_FULL, MODEL_CR72,
MODEL_CR72_FULL, MODEL_IT99, MODEL_M61B, MODEL_MMQ_CR72,
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_MMQ_2SITE, MODEL_NS_R1RHO_2SITE,
MODEL_TP02, MODEL_TAP03, MODEL_MP05, MODEL_TSMFK01]:
self.interpreter.value.write(param='dw', file='dw.out',
dir=path, force=True)
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dw', file='dw.agr', dir=path, force=True)
if model in [MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR,
MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]:
@@ -624,7 +624,7 @@
self.interpreter.grace.write(x_data_type='res_num',
y_data_type='dwH_AC', file='dwH_AC.agr', dir=path, force=True)
# The k_AB, kex and tex parameters.
- if model in [None, MODEL_LM63, MODEL_CR72, MODEL_CR72_FULL,
MODEL_IT99, MODEL_M61, MODEL_DPL94, MODEL_M61B, MODEL_MMQ_CR72,
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_MMQ_2SITE, MODEL_NS_R1RHO_2SITE,
MODEL_TP02, MODEL_TAP03, MODEL_MP05]:
+ if model in [None, MODEL_LM63, MODEL_B14, MODEL_B14_FULL,
MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_M61, MODEL_DPL94, MODEL_M61B,
MODEL_MMQ_CR72, 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_MMQ_2SITE, MODEL_NS_R1RHO_2SITE,
MODEL_TP02, MODEL_TAP03, MODEL_MP05]:
self.interpreter.value.write(param='k_AB', file='k_AB.out',
dir=path, force=True)
self.interpreter.value.write(param='kex', file='kex.out',
dir=path, force=True)
self.interpreter.value.write(param='tex', file='tex.out',
dir=path, force=True)
r23084 - /trunk/auto_analyses/relax_disp.py