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1 ############################################################################### 2 # # 3 # Copyright (C) 2003-2005 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 2531 326534 """Function for calculating the angles between the XH bond vector and the diffusion tensor. 35 36 Keyword Arguments 37 ~~~~~~~~~~~~~~~~~ 38 39 run: The name of the run. 40 41 42 Description 43 ~~~~~~~~~~~ 44 45 If the diffusion tensor is isotropic for the run, then nothing will be done. 46 47 If the diffusion tensor is axially symmetric, then the angle alpha will be calculated for 48 each XH bond vector. 49 50 If the diffusion tensor is asymmetric, then the three angles will be calculated. 51 """ 52 53 # Function intro text. 54 if self.relax.interpreter.intro: 55 text = sys.ps3 + "angles(" 56 text = text + "run=" + `run` + ")" 57 print text 58 59 # The run argument. 60 if type(run) != str: 61 raise RelaxStrError, ('run', run) 62 63 # Execute the functional code. 64 self.relax.generic.angles.angles(run=run)
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