Re: r24323 - in /branches/disp_spin_speed: dep_check.py target_functions/relax_disp.py -- June 25, 2014

Hi Troels,

For this change, it might be better to not output a message to
sys.stderr.  For relax users who are not interested in a dispersion
analysis, there is no need to bother them.  What I would suggest for
safety is, in the backend for the relax_disp.select_model user
function, that we raise a RelaxError if one of these models are
selected but numpy.einsum does not exist.  The RelaxError message
could be that numpy version 1.6 or greater is required for the numeric
dispersion models.  A message could also appear in the GUI when the
execute button is clicked on, if these models have been selected.
That should be the best for the user experience when they have numpy <
1.6.

Regards,

Edward



On 25 June 2014 19:31,  <tlinnet@xxxxxxxxxxxxx> wrote:

Author: tlinnet
Date: Wed Jun 25 19:31:40 2014
New Revision: 24323

URL: http://svn.gna.org/viewcvs/relax?rev=24323&view=rev
Log:
Implemented a dependency check for numpy einsum, so relax can still start.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion 
models for Clustered analysis.

Modified:
    branches/disp_spin_speed/dep_check.py
    branches/disp_spin_speed/target_functions/relax_disp.py

Modified: branches/disp_spin_speed/dep_check.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/dep_check.py?rev=24323&r1=24322&r2=24323&view=diff
==============================================================================
--- branches/disp_spin_speed/dep_check.py       (original)
+++ branches/disp_spin_speed/dep_check.py       Wed Jun 25 19:31:40 2014
@@ -57,6 +57,14 @@

 # Optional packages.
 ####################
+
+# numpy einsum import.
+try:
+    from numpy import einsum
+    einsum_module = True
+except ImportError:
+    sys.stderr.write("The dependency 'numpy einsum' has not been 
installed.  Numerical models in dispersion analysis will not be 
possible.\n")
+    einsum_module = False

 # Bmrblib python package check.
 try:

Modified: branches/disp_spin_speed/target_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/target_functions/relax_disp.py?rev=24323&r1=24322&r2=24323&view=diff
==============================================================================
--- branches/disp_spin_speed/target_functions/relax_disp.py     (original)
+++ branches/disp_spin_speed/target_functions/relax_disp.py     Wed Jun 25 
19:31:40 2014
@@ -30,6 +30,7 @@
 from numpy.ma import masked_equal

 # relax module imports.
+import dep_check
 from lib.dispersion.b14 import r2eff_B14
 from lib.dispersion.cr72 import r2eff_CR72
 from lib.dispersion.dpl94 import r1rho_DPL94
@@ -40,13 +41,7 @@
 from lib.dispersion.m61b import r1rho_M61b
 from lib.dispersion.mp05 import r1rho_MP05
 from lib.dispersion.mmq_cr72 import r2eff_mmq_cr72
-from lib.dispersion.ns_cpmg_2site_3d import r2eff_ns_cpmg_2site_3D
 from lib.dispersion.ns_cpmg_2site_expanded import 
r2eff_ns_cpmg_2site_expanded
-from lib.dispersion.ns_cpmg_2site_star import r2eff_ns_cpmg_2site_star
-from lib.dispersion.ns_mmq_3site import r2eff_ns_mmq_3site_mq, 
r2eff_ns_mmq_3site_sq_dq_zq
-from lib.dispersion.ns_mmq_2site import r2eff_ns_mmq_2site_mq, 
r2eff_ns_mmq_2site_sq_dq_zq
-from lib.dispersion.ns_r1rho_2site import ns_r1rho_2site
-from lib.dispersion.ns_r1rho_3site import ns_r1rho_3site
 from lib.dispersion.ns_matrices import r180x_3d
 from lib.dispersion.tp02 import r1rho_TP02
 from lib.dispersion.tap03 import r1rho_TAP03
@@ -56,6 +51,14 @@
 from target_functions.chi2 import chi2, chi2_rankN
 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_LIST_CPMG, EXP_TYPE_R1RHO, 
MODEL_B14, MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, 
MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_CPMG_FULL, MODEL_LIST_FULL, 
MODEL_LIST_MMQ, MODEL_LIST_MQ_CPMG, MODEL_LIST_R1RHO, 
MODEL_LIST_R1RHO_FULL, MODEL_LM63, MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, 
MODEL_MP05, MODEL_MMQ_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_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_TAP03, MODEL_TP02, MODEL_TSMFK01

+# Check if eisum is available for numerical models.
+if dep_check.einsum_module:
+    from lib.dispersion.ns_cpmg_2site_3d import r2eff_ns_cpmg_2site_3D
+    from lib.dispersion.ns_cpmg_2site_star import r2eff_ns_cpmg_2site_star
+    from lib.dispersion.ns_mmq_3site import r2eff_ns_mmq_3site_mq, 
r2eff_ns_mmq_3site_sq_dq_zq
+    from lib.dispersion.ns_mmq_2site import r2eff_ns_mmq_2site_mq, 
r2eff_ns_mmq_2site_sq_dq_zq
+    from lib.dispersion.ns_r1rho_2site import ns_r1rho_2site
+    from lib.dispersion.ns_r1rho_3site import ns_r1rho_3site

 class Dispersion:
     def __init__(self, model=None, num_params=None, num_spins=None, 
num_frq=None, exp_types=None, values=None, errors=None, missing=None, 
frqs=None, frqs_H=None, cpmg_frqs=None, spin_lock_nu1=None, 
chemical_shifts=None, offset=None, tilt_angles=None, r1=None, 
relax_times=None, scaling_matrix=None, recalc_tau=True):


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Re: r24323 - in /branches/disp_spin_speed: dep_check.py target_functions/relax_disp.py

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