Source Code for Module specific_analyses.relax_disp.variables

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2004-2013 Edward d'Auvergne                                   # 
  4  # Copyright (C) 2009 Sebastien Morin                                          # 
  5  #                                                                             # 
  6  # This file is part of the program relax (http://www.nmr-relax.com).          # 
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 21  ############################################################################### 
 22   
 23  # Module docstring. 
 24  """Variables for the relaxation dispersion specific analysis.""" 
 25   
 26   
 27  # Experiment types. 
 28  EXP_TYPE_CPMG_SQ = 'SQ CPMG' 
 29  EXP_TYPE_CPMG_DQ = 'DQ CPMG' 
 30  EXP_TYPE_CPMG_MQ = 'MQ CPMG' 
 31  EXP_TYPE_CPMG_ZQ = 'ZQ CPMG' 
 32  EXP_TYPE_CPMG_PROTON_SQ = '1H SQ CPMG' 
 33  EXP_TYPE_CPMG_PROTON_MQ = '1H MQ CPMG' 
 34  EXP_TYPE_R1RHO = 'R1rho' 
 35   
 36  # Experiment type descriptions. 
 37  EXP_TYPE_DESC_CPMG_SQ = "the standard single quantum (SQ) CPMG-type experiment" 
 38  EXP_TYPE_DESC_CPMG_DQ = "the double quantum (DQ) CPMG-type experiment" 
 39  EXP_TYPE_DESC_CPMG_MQ = "the multiple quantum (MQ) CPMG-type experiment" 
 40  EXP_TYPE_DESC_CPMG_ZQ = "the zero quantum (ZQ) CPMG-type experiment" 
 41  EXP_TYPE_DESC_CPMG_PROTON_SQ = "the 1H single quantum (SQ) CPMG-type experiment" 
 42  EXP_TYPE_DESC_CPMG_PROTON_MQ = "the 1H multiple quantum (MQ) CPMG-type experiment" 
 43  EXP_TYPE_DESC_R1RHO = "the R1rho-type experiment" 
 44   
 45   
 46  # The experiment type lists. 
 47  EXP_TYPE_LIST = [EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_DQ, EXP_TYPE_CPMG_MQ, EXP_TYPE_CPMG_ZQ, EXP_TYPE_CPMG_PROTON_SQ, EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_R1RHO] 
 48  """The list of all dispersion experiment types.""" 
 49   
 50  EXP_TYPE_LIST_CPMG = [EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_DQ, EXP_TYPE_CPMG_MQ, EXP_TYPE_CPMG_ZQ, EXP_TYPE_CPMG_PROTON_SQ, EXP_TYPE_CPMG_PROTON_MQ] 
 51  """The list of all dispersion experiment types for CPMG-type data.""" 
 52   
 53  EXP_TYPE_LIST_R1RHO = [EXP_TYPE_R1RHO] 
 54  """The list of all dispersion experiment types for R1rho-type data.""" 
 55   
 56   
 57  # The model names. 
 58  MODEL_R2EFF = 'R2eff' 
 59  """The model for determining the R2eff/R1rho values from peak intensities.""" 
 60   
 61  MODEL_NOREX = 'No Rex' 
 62  """The model for no chemical exchange relaxation.""" 
 63   
 64  MODEL_LM63 = 'LM63' 
 65  """The CPMG 2-site fast exchange model of Luz and Meiboom (1963).""" 
 66   
 67  MODEL_LM63_3SITE = 'LM63 3-site' 
 68  """The CPMG 3-site fast exchange model of Luz and Meiboom (1963).""" 
 69   
 70  MODEL_CR72 = 'CR72' 
 71  """The CPMG 2-site model for all time scales of Carver and Richards (1972), whereby the simplification R20A = R20B is assumed.""" 
 72   
 73  MODEL_CR72_FULL = 'CR72 full' 
 74  """The CPMG 2-site model for all time scales of Carver and Richards (1972).""" 
 75   
 76  MODEL_IT99 = 'IT99' 
 77  """The CPMG 2-site model for all time scales with pA >> pB of Ishima and Torchia (1999).""" 
 78   
 79  MODEL_TSMFK01 = 'TSMFK01' 
 80  """The CPMG 2-site very-slow exchange model, range of microsecond to second time scale, of M. Tollinger, N.R. Skrynnikov, F.A.A. Mulder, J.D.F. Kay and L.E. Kay (2001).""" 
 81   
 82  MODEL_M61 = 'M61' 
 83  """The R1rho 2-site fast exchange model of Meiboom (1961).""" 
 84   
 85  MODEL_M61B = 'M61 skew' 
 86  """The R1rho 2-site model for all time scales with pA >> pB of Meiboom (1961).""" 
 87   
 88  MODEL_DPL94 = 'DPL94' 
 89  """The R1rho 2-site fast exchange model of Davis, Perlman and London (1994).""" 
 90   
 91  MODEL_TP02 = 'TP02' 
 92  """The R1rho 2-site exchange model of Trott and Palmer (2002).""" 
 93   
 94  MODEL_TAP03 = 'TAP03' 
 95  """The R1rho 2-site exchange model of Trott, Abergel and Palmer (2003).""" 
 96   
 97  MODEL_MP05 = 'MP05' 
 98  """The R1rho 2-site off-resonance exchange model of Miloushev and Palmer (2005).""" 
 99   
100   
101  # The Numerical model names. 
102  MODEL_NS_CPMG_2SITE_3D = 'NS CPMG 2-site 3D' 
103  """The numerical solution for the 2-site Bloch-McConnell equations for CPMG data using 3D magnetisation vectors, whereby the simplification R20A = R20B is assumed.""" 
104   
105  MODEL_NS_CPMG_2SITE_3D_FULL = 'NS CPMG 2-site 3D full' 
106  """The numerical solution for the 2-site Bloch-McConnell equations for CPMG data using 3D magnetisation vectors.""" 
107   
108  MODEL_NS_CPMG_2SITE_STAR = 'NS CPMG 2-site star' 
109  """The numerical solution for the 2-site Bloch-McConnell equations for CPMG data using complex conjugate matrices, whereby the simplification R20A = R20B is assumed.""" 
110   
111  MODEL_NS_CPMG_2SITE_STAR_FULL = 'NS CPMG 2-site star full' 
112  """The numerical solution for the 2-site Bloch-McConnell equations for CPMG data using complex conjugate matrices.""" 
113   
114  MODEL_NS_CPMG_2SITE_EXPANDED = 'NS CPMG 2-site expanded' 
115  """The numerical solution for the 2-site Bloch-McConnell equations for CPMG data expanded using Maple by Nikolai Skrynnikov.""" 
116   
117  MODEL_NS_R1RHO_2SITE = 'NS R1rho 2-site' 
118  """The numerical solution for the 2-site Bloch-McConnell equations for R1rho data, whereby the simplification R20A = R20B is assumed.""" 
119   
120  MODEL_NS_R1RHO_3SITE = 'NS R1rho 3-site' 
121  """The numerical solution for the 3-site Bloch-McConnell equations for R1rho data, whereby the simplification R20A = R20B = R20C is assumed.""" 
122   
123  MODEL_NS_R1RHO_3SITE_LINEAR = 'NS R1rho 3-site linear' 
124  """The numerical solution for the 3-site Bloch-McConnell equations for R1rho data linearised with kAC = kCA = 0, whereby the simplification R20A = R20B = R20C is assumed.""" 
125   
126   
127  # The multi-quantum data model names. 
128  MODEL_MMQ_CR72 = 'MMQ CR72' 
129  """The Carver and Richards (1972) 2-site model for all time scales extended for MMQ CPMG data.""" 
130   
131  MODEL_NS_MMQ_2SITE = 'NS MMQ 2-site' 
132  """The numerical solution for the 2-site Bloch-McConnell equations for combined proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG data.""" 
133   
134  MODEL_NS_MMQ_3SITE = 'NS MMQ 3-site' 
135  """The numerical solution for the 3-site Bloch-McConnell equations for combined proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG data.""" 
136   
137  MODEL_NS_MMQ_3SITE_LINEAR = 'NS MMQ 3-site linear' 
138  """The numerical solution for the 3-site Bloch-McConnell equations with kAC = kCA = 0 for combined proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG data.""" 
139   
140   
141  # The model lists. 
142  MODEL_LIST_DISP = [MODEL_NOREX, MODEL_LM63, MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_TSMFK01, MODEL_M61, MODEL_M61B, MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05, 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_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_MMQ_CR72, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR] 
143  """The list of all dispersion models (excluding the R2eff model).""" 
144   
145  MODEL_LIST_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_LM63, MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_TSMFK01, MODEL_M61, MODEL_M61B, MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05, 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_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_MMQ_CR72, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR] 
146  """The list of the R2eff model together with all dispersion models.""" 
147   
148  MODEL_LIST_CPMG = [MODEL_NOREX, MODEL_LM63, MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_TSMFK01, 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] 
149  """The list of all dispersion models specifically for CPMG-type experiments (excluding the R2eff model).""" 
150   
151  MODEL_LIST_CPMG_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_LM63, MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_TSMFK01, 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] 
152  """The list of the R2eff model together with all dispersion models specifically for CPMG-type experiments.""" 
153   
154  MODEL_LIST_R1RHO = [MODEL_NOREX, MODEL_M61, MODEL_M61B, MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR] 
155  """The list of all dispersion models specifically for R1rho-type experiments (excluding the R2eff model).""" 
156   
157  MODEL_LIST_R1RHO_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_M61, MODEL_M61B, MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05, MODEL_NS_R1RHO_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR] 
158  """The list of the R2eff model together with all dispersion models specifically for R1rho-type experiments.""" 
159   
160  MODEL_LIST_MQ_CPMG = [MODEL_NOREX, MODEL_MMQ_CR72, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR] 
161  """The list of all dispersion models specifically for MQ CPMG-type experiments (excluding the R2eff model).""" 
162   
163  MODEL_LIST_MQ_CPMG_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_MMQ_CR72, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR] 
164  """The list of the R2eff model together with all dispersion models specifically for MQ CPMG-type experiments.""" 
165   
166  MODEL_LIST_MMQ = [MODEL_MMQ_CR72, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR] 
167  """The list of all dispersion models specifically for MMQ CPMG-type experiments.""" 
168   
169  MODEL_LIST_ANALYTIC = [MODEL_LM63, MODEL_LM63_3SITE, MODEL_CR72, MODEL_CR72_FULL, MODEL_IT99, MODEL_TSMFK01,MODEL_M61, MODEL_M61B, MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MMQ_CR72, MODEL_MP05] 
170  """The list of all analytic models.""" 
171   
172  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_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, MODEL_NS_MMQ_2SITE, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR] 
173  """The list of all numeric models.""" 
174   
175  MODEL_LIST_NUMERIC_CPMG = [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_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR] 
176  """The list of all numeric models.""" 
177