Source Code for Module specific_analyses.relax_disp.sherekhan

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 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  """Functions for interfacing with Adam Mazur's ShereKhan program.""" 
 24   
 25  # Dependencies. 
 26  import dep_check 
 27   
 28  # Python module imports. 
 29  PIPE, Popen = None, None 
 30  if dep_check.subprocess_module: 
 31      from subprocess import PIPE, Popen 
 32   
 33  # relax module imports. 
 34  from lib.errors import RelaxError, RelaxNoSequenceError 
 35  from lib.io import open_write_file 
 36  from lib.physical_constants import g1H, g15N 
 37  from pipe_control import pipes 
 38  from pipe_control.mol_res_spin import exists_mol_res_spin_data, return_residue 
 39  from specific_analyses.relax_disp.disp_data import loop_cluster, loop_exp_frq, loop_offset_point, return_param_key_from_data, spin_ids_to_containers 
 40   
 41   
 42 -def sherekhan_input(spin_id=None, force=False): 
 43      """Create the ShereKhan input files. 
 44   
 45      @keyword spin_id:           The spin ID string to restrict the file creation to. 
 46      @type spin_id:              str 
 47      @keyword force:             A flag which if True will cause all pre-existing files to be overwritten. 
 48      @type force:                bool 
 49      """ 
 50   
 51      # Test if the current pipe exists. 
 52      pipes.test() 
 53   
 54      # Test if sequence data is loaded. 
 55      if not exists_mol_res_spin_data(): 
 56          raise RelaxNoSequenceError 
 57   
 58      # Test if the experiment type has been set. 
 59      if not hasattr(cdp, 'exp_type'): 
 60          raise RelaxError("The relaxation dispersion experiment type has not been specified.") 
 61   
 62      # Test if the model has been set. 
 63      if not hasattr(cdp, 'model_type'): 
 64          raise RelaxError("The relaxation dispersion model has not been specified.") 
 65   
 66      # Test that this is a fixed time period experiment. 
 67      if len(cdp.relax_time_list) != 1: 
 68              raise RelaxError("ShereKhan only supports the fixed time relaxation dispersion experiments.") 
 69   
 70      # Loop over the spin blocks. 
 71      cluster_index = 0 
 72      for spin_ids in loop_cluster(): 
 73          # The spin containers. 
 74          spins = spin_ids_to_containers(spin_ids) 
 75   
 76          # Loop over the magnetic fields. 
 77          for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True): 
 78              # The ShereKhan input file for the spin cluster. 
 79              file_name = 'sherekhan_frq%s.in' % (mi+1) 
 80              dir_name = 'cluster%s' % (cluster_index+1) 
 81              file = open_write_file(file_name=file_name, dir=dir_name, force=force) 
 82   
 83              # The B0 field for the nuclei of interest in MHz (must be positive to be accepted by the server). 
 84              file.write("%s\n" % abs(frq / g1H * g15N / 1e6)) 
 85   
 86              # The constant relaxation time for the CPMG experiment in seconds. 
 87              file.write("%s\n" % (cdp.relax_time_list[0])) 
 88   
 89              # The comment line. 
 90              file.write("# %-18s %-20s %-20s\n" % ("nu_cpmg (Hz)", "R2eff (rad/s)", "Error")) 
 91   
 92              # Loop over the spins of the cluster. 
 93              for i in range(len(spins)): 
 94                  # Get the residue container. 
 95                  res = return_residue(spin_ids[i]) 
 96   
 97                  # Name the residue if needed. 
 98                  res_name = res.name 
 99                  if res_name == None: 
100                      res_name = 'X' 
101   
102                  # Initialise the lines to output (to be able to catch missing data). 
103                  lines = [] 
104   
105                  # The residue ID line. 
106                  lines.append("# %s%s\n" % (res_name, res.num)) 
107   
108                  # Loop over the dispersion points. 
109                  for offset, point in loop_offset_point(exp_type=exp_type, frq=frq, skip_ref=True): 
110                      # The parameter key. 
111                      param_key = return_param_key_from_data(exp_type=exp_type, frq=frq, offset=offset, point=point) 
112   
113                      # No data. 
114                      if param_key not in spins[i].r2eff: 
115                          continue 
116   
117                      # Store the data. 
118                      lines.append("%20.15g %20.15g %20.15g\n" % (point, spins[i].r2eff[param_key], spins[i].r2eff_err[param_key])) 
119   
120                  # No data. 
121                  if len(lines) == 1: 
122                      continue 
123   
124                  # Write out the data. 
125                  for line in lines: 
126                      file.write(line) 
127   
128              # Close the file. 
129              file.close() 
130   
131          # Increment the cluster index. 
132          cluster_index += 1 
133