Source Code for Module test_suite.relax_fit

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2006 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  5  # This file is part of the program relax.                                     # 
  6  #                                                                             # 
  7  # relax is free software; you can redistribute it and/or modify               # 
  8  # it under the terms of the GNU General Public License as published by        # 
  9  # the Free Software Foundation; either version 2 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # relax is distributed in the hope that it will be useful,                    # 
 13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
 14  # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the               # 
 15  # GNU General Public License for more details.                                # 
 16  #                                                                             # 
 17  # You should have received a copy of the GNU General Public License           # 
 18  # along with relax; if not, write to the Free Software                        # 
 19  # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA   # 
 20  #                                                                             # 
 21  ############################################################################### 
 22   
 23  import sys 
 24   
 25   
 26 -class Relax_fit: 
 27 -    def __init__(self, relax, test_name): 
 28          """Class for testing various aspects specific to relaxation curve-fitting.""" 
 29   
 30          self.relax = relax 
 31   
 32          # Sparky loading test. 
 33          if test_name == 'read_sparky': 
 34              # The name of the test. 
 35              self.name = "Loading of Sparky peak heights" 
 36   
 37              # The test. 
 38              self.test = self.read_sparky 
 39   
 40   
 41 -    def read_sparky(self, run): 
 42          """The Sparky peak height loading test.""" 
 43   
 44          # Arguments. 
 45          self.run = run 
 46   
 47          # Load the original state. 
 48          self.relax.interpreter._State.load(file='rx.save', dir=sys.path[-1] + '/test_suite/data/curve_fitting') 
 49   
 50          # Create the run. 
 51          self.relax.generic.runs.create(self.run, "mf") 
 52   
 53          # Load the Lupin Ap4Aase sequence. 
 54          self.relax.interpreter._Sequence.read(self.run, file="Ap4Aase.seq", dir=sys.path[-1] + "/test_suite/data") 
 55   
 56          # Read the peak heights. 
 57          self.relax.interpreter._Relax_fit.read(self.run, file="T2_ncyc1_ave.list", dir=sys.path[-1] + "/test_suite/data/curve_fitting", relax_time=0.0176) 
 58   
 59   
 60          # Test the integrity of the data. 
 61          ################################# 
 62   
 63          # Print out. 
 64          print "\nTesting the integrity of the loaded data.\n" 
 65   
 66          # Loop over the residues of the original data. 
 67          for i in xrange(len(self.relax.data.res['rx'])): 
 68              # Aliases 
 69              orig_data = self.relax.data.res['rx'][i] 
 70              new_data = self.relax.data.res[self.run][i] 
 71   
 72              # Residue alias. 
 73              self.orig_res = `orig_data.num` + orig_data.name 
 74              self.new_res = `new_data.num` + new_data.name 
 75   
 76              # Residue numbers. 
 77              if orig_data.num != new_data.num: 
 78                  self.print_error('residue numbers') 
 79                  return 
 80   
 81              # Residue names. 
 82              if orig_data.name != new_data.name: 
 83                  self.print_error('residue names') 
 84                  return 
 85   
 86              # Skip unselected residues. 
 87              if not orig_data.select: 
 88                  continue 
 89   
 90              # The intensity. 
 91              if orig_data.intensities[0][0] != new_data.intensities[0][0]: 
 92                  self.print_error('intensities') 
 93                  return 
 94   
 95          # Success. 
 96          print "The data structures have been created successfully." 
 97          return 1 
 98   
 99   
100 -    def print_error(self, name): 
101          """Function for printing a residue mismatch.""" 
102   
103          print "The " + name + " of " + self.orig_res + " and " + self.new_res + " do not match." 
104