r24968 - /branches/R1_fitting/target_functions/relax_disp.py -- August 05, 2014 - 20:47

Author: tlinnet
Date: Tue Aug  5 20:47:22 2014
New Revision: 24968

URL: http://svn.gna.org/viewcvs/relax?rev=24968&view=rev
Log:
Fix for error checking covering R1rho off resonance models in target function.

This is for checking presence of chemical shifts and r1.

sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation 
rate for the off-resonance R1rho relaxation dispersion models.

Modified:
    branches/R1_fitting/target_functions/relax_disp.py

Modified: branches/R1_fitting/target_functions/relax_disp.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/target_functions/relax_disp.py?rev=24968&r1=24967&r2=24968&view=diff
==============================================================================
--- branches/R1_fitting/target_functions/relax_disp.py  (original)
+++ branches/R1_fitting/target_functions/relax_disp.py  Tue Aug  5 20:47:22 
2014
@@ -55,7 +55,7 @@
 from lib.errors import RelaxError
 from lib.float import isNaN
 from target_functions.chi2 import 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_DPL94_FIT_R1, MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_FULL, 
MODEL_LIST_MMQ, MODEL_LIST_MQ_CPMG, MODEL_LIST_NUMERIC, MODEL_LIST_R1RHO, 
MODEL_LIST_R1RHO_FULL, MODEL_LIST_R1RHO_FIT_R1, MODEL_LM63, MODEL_LM63_3SITE, 
MODEL_M61, MODEL_M61B, MODEL_MP05, MODEL_MMQ_CR72, MODEL_NOREX, 
MODEL_NOREX_R1RHO, MODEL_NOREX_R1RHO_FIT_R1, 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_PARAM_DW_MIX_DOUBLE, 
MODEL_PARAM_DW_MIX_QUADRUPLE, MODEL_PARAM_INV_RELAX_TIMES, MODEL_PARAM_R20B, 
MODEL_TAP03, MODEL_TP02, MODEL_TP02_FIT_R1, 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_LIST_CPMG, EXP_TYPE_R1RHO, 
MODEL_B14, MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, 
MODEL_DPL94_FIT_R1, MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_FULL, 
MODEL_LIST_MMQ, MODEL_LIST_MQ_CPMG, MODEL_LIST_NUMERIC, MODEL_LIST_R1RHO, 
MODEL_LIST_R1RHO_FULL, MODEL_LIST_R1RHO_FIT_R1, MODEL_LIST_R1RHO_W_R1, 
MODEL_LM63, MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_MP05, 
MODEL_MMQ_CR72, MODEL_NOREX, MODEL_NOREX_R1RHO, MODEL_NOREX_R1RHO_FIT_R1, 
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_PARAM_DW_MIX_DOUBLE, 
MODEL_PARAM_DW_MIX_QUADRUPLE, MODEL_PARAM_INV_RELAX_TIMES, MODEL_PARAM_R20B, 
MODEL_TAP03, MODEL_TP02, MODEL_TP02_FIT_R1, MODEL_TSMFK01
 
 
 class Dispersion:
@@ -173,10 +173,10 @@
             raise RelaxError("No errors have been supplied to the target 
function.")
         if missing == None:
             raise RelaxError("No missing data information has been supplied 
to the target function.")
-        if model in [MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05]:
+        if model in MODEL_LIST_R1RHO_FIT_R1 + MODEL_LIST_R1RHO_W_R1:
             if chemical_shifts == None:
                 raise RelaxError("Chemical shifts must be supplied for the 
'%s' R1rho off-resonance dispersion model." % model)
-            if r1 == None:
+            if model in MODEL_LIST_R1RHO_W_R1 and r1 == None:
                 raise RelaxError("R1 relaxation rates must be supplied for 
the '%s' R1rho off-resonance dispersion model." % model)
 
         # Store the arguments.