Author: bugman Date: Tue Oct 15 19:47:59 2013 New Revision: 21128 URL: http://svn.gna.org/viewcvs/relax?rev=21128&view=rev Log: Added the 'MQ CR72' model to the dispersion auto-analysis. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_auto-analysis. Modified: branches/relax_disp/auto_analyses/relax_disp.py Modified: branches/relax_disp/auto_analyses/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/relax_disp/auto_analyses/relax_disp.py?rev=21128&r1=21127&r2=21128&view=diff ============================================================================== --- branches/relax_disp/auto_analyses/relax_disp.py (original) +++ branches/relax_disp/auto_analyses/relax_disp.py Tue Oct 15 19:47:59 2013 @@ -36,7 +36,7 @@ from pipe_control.pipes import has_pipe from prompt.interpreter import Interpreter from specific_analyses.relax_disp.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_CPMG, MODEL_LIST_R1RHO, MODEL_LM63, MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_MQ_NS_CPMG_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_NS_R1RHO_2SITE, MODEL_R2EFF, MODEL_TP02, MODEL_TSMFK01 +from specific_analyses.relax_disp.variables import MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_R1RHO, MODEL_LM63, MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_MQ_CR72, MODEL_MQ_NS_CPMG_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_NS_R1RHO_2SITE, MODEL_R2EFF, MODEL_TP02, MODEL_TSMFK01 from status import Status; status = Status() @@ -391,7 +391,7 @@ self.interpreter.grace.write(x_data_type='res_num', y_data_type='i0', file='i0.agr', 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_MQ_NS_CPMG_2SITE, MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_EXPANDED]: + #if has_cpmg_exp_type() and model in [None, MODEL_LM63, MODEL_CR72, MODEL_IT99, MODEL_M61, MODEL_DPL94, MODEL_M61B, MODEL_MQ_CR72, MODEL_MQ_NS_CPMG_2SITE, MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_EXPANDED]: # 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) @@ -408,7 +408,7 @@ # self.interpreter.grace.write(x_data_type='res_num', y_data_type='r2', file='r1rho0.agr', dir=path, force=True) # The pA and pB parameters. - if model in [None, MODEL_CR72, MODEL_CR72_FULL, MODEL_M61B, MODEL_MQ_NS_CPMG_2SITE, 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_TP02]: + if model in [None, MODEL_CR72, MODEL_CR72_FULL, MODEL_M61B, MODEL_MQ_CR72, MODEL_MQ_NS_CPMG_2SITE, 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_TP02]: 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) @@ -432,17 +432,17 @@ self.interpreter.grace.write(x_data_type='res_num', y_data_type='padw2', file='padw2.agr', dir=path, force=True) # The dw parameter. - if model in [None, MODEL_CR72, MODEL_CR72_FULL, MODEL_M61B, MODEL_MQ_NS_CPMG_2SITE, 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_TP02, MODEL_TSMFK01]: + if model in [None, MODEL_CR72, MODEL_CR72_FULL, MODEL_M61B, MODEL_MQ_CR72, MODEL_MQ_NS_CPMG_2SITE, 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_TP02, 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) # The dwH parameter. - if model in [None, MODEL_MQ_NS_CPMG_2SITE]: + if model in [None, MODEL_MQ_CR72, MODEL_MQ_NS_CPMG_2SITE]: self.interpreter.value.write(param='dwH', file='dwH.out', dir=path, force=True) self.interpreter.grace.write(x_data_type='res_num', y_data_type='dwH', file='dwH.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_MQ_NS_CPMG_2SITE, 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_TP02]: + if model in [None, MODEL_LM63, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_M61, MODEL_DPL94, MODEL_M61B, MODEL_MQ_CR72, MODEL_MQ_NS_CPMG_2SITE, 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_TP02]: 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)