Source Code for Module diffpy.srrietveld.profile

  1  ############################################################################## 
  2  # 
  3  # diffpy.srrietveld by DANSE Diffraction group 
  4  #                   Simon J. L. Billinge 
  5  #                   (c) 2009 Trustees of the Columbia University 
  6  #                   in the City of New York.  All rights reserved. 
  7  # 
  8  # File coded by:    Yingrui Shang 
  9  # 
 10  # See AUTHORS.txt for a list of people who contributed. 
 11  # See LICENSE.txt for license information. 
 12  # 
 13  ############################################################################## 
 14  """ 
 15  This package contains the Pattern class in SrRietveld, which is an script interface 
 16  to access the structure information 
 17  """ 
 18   
 19  __id__ = "$Id: profile.py 6728 2011-08-26 21:54:11Z yshang $" 
 20   
 21  from diffpy.refinementdata.function import Function 
 22  from diffpy.srrietveld.paramnames import PARAMNAMES 
 23   
 24 -class Profile(Function): 
 25      """Profile is a Function component which contains multiple parameters. 
 26      A composite function may also contain other functions. 
 27       
 28      data member: 
 29           
 30          formula: a string of the function definition in C style 
 31          variables: a space separated string of all variables in the formula 
 32      """ 
 33 -    def __init__(self, owner, name=None, handle=None, formula=None, variables=None, shape=None): 
 34          """Initialization. 
 35           
 36          @type owner:    a data project 
 37          @param owner:    the owner, which is usually a refinement. 
 38          @type name:    string 
 39          @param name     the name of the pattern 
 40          @type handle:    a HDF5Handle object 
 41          @param handle: a HDF5Handle pointing to the underlying HDF5 node.   
 42          @type formula:    string 
 43          @param formula:    a string of the function definition in C style 
 44          @type variables:    a space separated string 
 45          @param variables:    a space separated string of all variables  
 46   
 47          A name is passed to the initialization method when creating a node. 
 48           
 49          A handle is passed to the inialization method in two cases: 
 50              1.  when loading from a HDF5 file; 
 51              2.  when creating a HDF5 file but the object is a hard link to  
 52                  a preexisiting one. 
 53                   
 54          In the case when both name and handle are given, name will be simply ignored. 
 55          In the case when neither name nor handle is given, an exception will be raised. 
 56           
 57          Generally, in the scripting interface, users do not have to call this  
 58          constructor directly 
 59          """ 
 60          Function.__init__(self, owner, name, handle, shape) 
 61          return 
 62       
 63       
 64 -    def getCutOff(self): 
 65          ''' 
 66          Get the peak cut off factors from GSAS and the cut-off of the peak profile 
 67          tails for FullProf (Wdt) 
 68           
 69          @return: cut off related values  
 70          ''' 
 71           
 72          return self.getByPath(PARAMNAMES[self.getEngineType()]["cut_off"]) 
 73       
 74 -    def getEngineType(self): 
 75          '''Get the engine type for this refinement 
 76           
 77          @return:    the string of the engine type, for example I{"gsas"} or I{"fullprof"}''' 
 78           
 79          return self.owner.owner.owner.getEngineType() 
 80       
 81 -    def listCoefficientNames(self): 
 82          ''' 
 83          List the names of the profile function coefficients 
 84           
 85          @return: a list of coefficient names 
 86          ''' 
 87          coefficients = self.getByPath(PARAMNAMES[self.getEngineType()]["profile_parameters"]).first() 
 88          return coefficients.split() 
 89           
 90 -    def getNumOfCoefficients(self): 
 91          ''' 
 92          Get number of profile coefficients 
 93           
 94          @return: number of profile coefficients 
 95          ''' 
 96          coefficients = self.getByPath(PARAMNAMES[self.getEngineType()]["profile_parameters"]).first() 
 97          return len(coefficients.split()) 
 98       
 99 -    def getProfileType(self): 
100          ''' 
101          Get the profile type number. This number is different in engines. User  
102          has to refer to the manual of the engine program for meanings of this  
103          id number. Since the profile type should be the same for all the single 
104          refinements in the series. So only a single number is returned. 
105           
106          @return: the profile function identification number 
107          ''' 
108          return self.getByPath(PARAMNAMES[self.getEngineType()]["profile_type"]).first() 
109