Source Code for Module dx.base_map

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2003, 2004 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   
 24  from Numeric import Float64, array, zeros 
 25   
 26   
 27 -class Base_Map: 
 28 -    def __init__(self): 
 29          """The space mapping base class.""" 
 30   
 31   
 32 -    def map_space(self, run, index, n, inc, lower, upper, swap, file, dir, point, point_file, remap, labels): 
 33          """Generic function for mapping a space.""" 
 34   
 35          # Function type. 
 36          function_type = self.relax.data.run_types[self.relax.data.run_names.index(run)] 
 37   
 38          # Specific map bounds, map labels, and calculation functions. 
 39          self.map_bounds = self.relax.specific_setup.setup('map_bounds', function_type) 
 40          self.map_labels = self.relax.specific_setup.setup('map_labels', function_type, raise_error=0) 
 41          self.calculate = self.relax.specific_setup.setup('calculate', function_type) 
 42   
 43          # Function arguments. 
 44          self.run = run 
 45          self.index = index 
 46          self.n = n 
 47          self.inc = inc 
 48          self.swap = swap 
 49          self.file = file 
 50          self.dir = dir 
 51          self.point_file = point_file 
 52          self.remap = remap 
 53          self.labels = labels 
 54   
 55          # Axis swapping. 
 56          if self.swap == None: 
 57              self.swap = range(self.n) 
 58   
 59          # Points. 
 60          if point != None: 
 61              self.point = array(point, Float64) 
 62              self.num_points = 1 
 63          else: 
 64              self.num_points = 0 
 65   
 66          # The OpenDX directory. 
 67          self.relax.IO.mkdir(self.dir, print_flag=0) 
 68   
 69          # Get the map bounds. 
 70          self.bounds = self.map_bounds(self.run, self.index) 
 71          if lower != None: 
 72              self.bounds[:, 0] = array(lower, Float64) 
 73          if upper != None: 
 74              self.bounds[:, 1] = array(upper, Float64) 
 75   
 76          # Setup the step sizes. 
 77          self.step_size = zeros(self.n, Float64) 
 78          for i in xrange(self.n): 
 79              self.step_size[i] = (self.bounds[i, 1] - self.bounds[i, 0]) / self.inc 
 80   
 81          # Create the OpenDX .net program file. 
 82          print "Creating the OpenDX '.net' program file.\n" 
 83          self.program() 
 84   
 85          # Create the OpenDX .cfg program configuration file. 
 86          print "Creating the OpenDX '.cfg' program configuration file.\n" 
 87          self.config() 
 88   
 89          # Create the OpenDX .general file. 
 90          print "Creating the OpenDX '.general' file.\n" 
 91          self.general() 
 92   
 93          # Create the OpenDX .general and data files for the given point. 
 94          if self.num_points == 1: 
 95              print "Creating the OpenDX '.general' and data files for the given point.\n" 
 96              self.create_point() 
 97   
 98          # Generate the map. 
 99          print "Creating the map.\n" 
100          self.create_map() 
101