Source Code for Module lib.frame_order.format

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2009-2013 Edward d'Auvergne                                   # 
  4  #                                                                             # 
  5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
  6  #                                                                             # 
  7  # This program 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 3 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # This program 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 this program.  If not, see <http://www.gnu.org/licenses/>.       # 
 19  #                                                                             # 
 20  ############################################################################### 
 21   
 22  # Module docstring. 
 23  """Module containing functions related to the Frame Order theories.""" 
 24   
 25  # Python module imports. 
 26  from numpy import array, matrix 
 27  import sys 
 28   
 29  # relax module imports. 
 30  from lib.float import isNaN 
 31   
 32   
 33 -def print_frame_order_2nd_degree(daeg, name=None, epsilon=1e-15, integer=False, dot=False, comma=True, file=None): 
 34      """Nicely print out the Frame Order matrix of the 2nd degree. 
 35   
 36      @param daeg:        The 3D, rank-4 Frame Order matrix. 
 37      @type daeg:         numpy 3D, rank-4 array 
 38      @keyword name:      The name of the matrix. 
 39      @type name:         None or str 
 40      @keyword epsilon:   The minimum value, below which is considered zero. 
 41      @type epsilon:      float 
 42      @keyword integer:   A flag which if true will only print the integer part of the number. 
 43      @type integer:      bool 
 44      @keyword dot:       A flag which if true replaces all zeros with dot characters. 
 45      @type dot:          bool 
 46      @keyword comma:     A flag which if true causes commas to be printed between the elements. 
 47      @type comma:        bool 
 48      @keyword file:      The file object to write to. 
 49      @type file:         file object 
 50      """ 
 51   
 52      # Default name. 
 53      if not name: 
 54          name = 'Frame Order matrix, 2nd degree' 
 55   
 56      # No file given, so send to STDOUT. 
 57      if file == None: 
 58          file = sys.stdout 
 59   
 60      # Header and first row start. 
 61      file.write("\n%s:\n" % name) 
 62      file.write('[[') 
 63   
 64      # Convert to an array, if necessary. 
 65      if isinstance(daeg, matrix): 
 66          daeg = array(daeg) 
 67   
 68      # Loop over the rows. 
 69      for i in range(len(daeg)): 
 70          # 2nd to last row start. 
 71          if i != 0: 
 72              file.write(' [') 
 73   
 74          # Row end character. 
 75          char2 = '' 
 76          if comma: 
 77              char2 = ',' 
 78          if i == len(daeg) - 1: 
 79              char2 = ']' 
 80   
 81          # Loop over the columns. 
 82          for j in range(len(daeg[i])): 
 83              # Column end character. 
 84              char1 = '' 
 85              if comma: 
 86                  char1 = ',' 
 87              if j == len(daeg[i]) - 1: 
 88                  char1 = ']%s\n' % char2 
 89   
 90              # Write out the elements. 
 91              if abs(daeg[i, j]) > epsilon: 
 92                  # Integer printout. 
 93                  if integer: 
 94                      val = int(daeg[i, j]) 
 95                      format = "%4i%s" 
 96   
 97                  # Float printout. 
 98                  else: 
 99                      val = daeg[i, j] 
100                      format = "%10.4f%s" 
101   
102              # NaN. 
103              elif isNaN(daeg[i, j]): 
104                  val = 'NaN' 
105                  if integer: 
106                      format = "%4i%s" 
107                  else: 
108                      format = "%10s%s" 
109   
110              # Write out the zero elements. 
111              else: 
112                  # Integer printout. 
113                  if integer: 
114                      format = "%4s%s" 
115   
116                  # Float printout. 
117                  else: 
118                      format = "%10s%s" 
119   
120                  # The character. 
121                  if dot: 
122                      val = '.' 
123                  else: 
124                      val = '0' 
125   
126              # Write. 
127              file.write(format % (val, char1)) 
128