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52 | <h1>Source code for GSASIIsolve</h1><div class="highlight"><pre> |
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53 | <span class="c"># -*- coding: utf-8 -*-</span> |
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54 | <span class="sd">'''</span> |
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55 | <span class="sd">*GSASIIsolve - structure solving routines*</span> |
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56 | <span class="sd">==========================================</span> |
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57 | |
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58 | <span class="sd">'''</span> |
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59 | <span class="c">########### SVN repository information ###################</span> |
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60 | <span class="c"># $Date: 2013-06-02 23:07:35 -0500 (Sun, 02 Jun 2013) $</span> |
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61 | <span class="c"># $Author: toby $</span> |
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62 | <span class="c"># $Revision: 939 $</span> |
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63 | <span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIsolve.py $</span> |
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64 | <span class="c"># $Id: GSASIIsolve.py 939 2013-06-03 04:07:35Z toby $</span> |
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65 | <span class="c">########### SVN repository information ###################</span> |
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66 | <span class="kn">import</span> <span class="nn">sys</span> |
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67 | <span class="kn">import</span> <span class="nn">os.path</span> <span class="kn">as</span> <span class="nn">ospath</span> |
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68 | <span class="kn">import</span> <span class="nn">numpy</span> <span class="kn">as</span> <span class="nn">np</span> |
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69 | <span class="kn">import</span> <span class="nn">cPickle</span> |
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70 | <span class="kn">import</span> <span class="nn">time</span> |
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71 | <span class="kn">import</span> <span class="nn">math</span> |
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72 | <span class="kn">import</span> <span class="nn">GSASIIpath</span> |
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73 | <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">"$Revision: 939 $"</span><span class="p">)</span> |
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74 | <span class="kn">import</span> <span class="nn">GSASIIElem</span> <span class="kn">as</span> <span class="nn">G2el</span> |
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75 | <span class="kn">import</span> <span class="nn">GSASIIlattice</span> <span class="kn">as</span> <span class="nn">G2lat</span> |
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76 | <span class="kn">import</span> <span class="nn">GSASIIspc</span> <span class="kn">as</span> <span class="nn">G2spc</span> |
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77 | <span class="kn">import</span> <span class="nn">GSASIIstrIO</span> <span class="kn">as</span> <span class="nn">G2stIO</span> |
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78 | |
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79 | <div class="viewcode-block" id="ShowBanner"><a class="viewcode-back" href="../GSASIIsolve.html#GSASIIsolve.ShowBanner">[docs]</a><span class="k">def</span> <span class="nf">ShowBanner</span><span class="p">():</span> |
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80 | <span class="s">'Print authorship, copyright and citation notice'</span> |
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81 | <span class="k">print</span> <span class="mi">80</span><span class="o">*</span><span class="s">'*'</span> |
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82 | <span class="k">print</span> <span class="s">' General Structure Analysis System-II Crystal Structure Solution'</span> |
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83 | <span class="k">print</span> <span class="s">' by Robert B. Von Dreele & Brian H. Toby'</span> |
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84 | <span class="k">print</span> <span class="s">' Argonne National Laboratory(C), 2010'</span> |
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85 | <span class="k">print</span> <span class="s">' This product includes software developed by the UChicago Argonne, LLC,'</span> |
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86 | <span class="k">print</span> <span class="s">' as Operator of Argonne National Laboratory.'</span> |
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87 | <span class="k">print</span> <span class="mi">80</span><span class="o">*</span><span class="s">'*'</span><span class="p">,</span><span class="s">'</span><span class="se">\n</span><span class="s">'</span> |
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88 | </div> |
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89 | <div class="viewcode-block" id="ShowControls"><a class="viewcode-back" href="../GSASIIsolve.html#GSASIIsolve.ShowControls">[docs]</a><span class="k">def</span> <span class="nf">ShowControls</span><span class="p">(</span><span class="n">Controls</span><span class="p">):</span> |
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90 | <span class="s">'Print controls information'</span> |
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91 | <span class="k">print</span> <span class="s">' Controls:'</span> |
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92 | </div> |
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93 | <div class="viewcode-block" id="Solve"><a class="viewcode-back" href="../GSASIIsolve.html#GSASIIsolve.Solve">[docs]</a><span class="k">def</span> <span class="nf">Solve</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">):</span> |
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94 | <span class="s">'perform the computation'</span> |
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95 | <span class="n">ShowBanner</span><span class="p">()</span> |
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96 | <span class="n">Controls</span> <span class="o">=</span> <span class="n">G2stIO</span><span class="o">.</span><span class="n">GetControls</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">)</span> |
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97 | <span class="n">ShowControls</span><span class="p">(</span><span class="n">Controls</span><span class="p">)</span> |
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98 | </div> |
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99 | <div class="viewcode-block" id="main"><a class="viewcode-back" href="../GSASIIsolve.html#GSASIIsolve.main">[docs]</a><span class="k">def</span> <span class="nf">main</span><span class="p">():</span> |
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100 | <span class="s">'needs doc string'</span> |
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101 | <span class="n">arg</span> <span class="o">=</span> <span class="n">sys</span><span class="o">.</span><span class="n">argv</span> |
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102 | <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">arg</span><span class="p">)</span> <span class="o">></span> <span class="mi">1</span><span class="p">:</span> |
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103 | <span class="n">GPXfile</span> <span class="o">=</span> <span class="n">arg</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> |
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104 | <span class="k">if</span> <span class="ow">not</span> <span class="n">ospath</span><span class="o">.</span><span class="n">exists</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">):</span> |
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105 | <span class="k">print</span> <span class="s">'ERROR - '</span><span class="p">,</span><span class="n">GPXfile</span><span class="p">,</span><span class="s">" doesn't exist!"</span> |
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106 | <span class="nb">exit</span><span class="p">()</span> |
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107 | <span class="n">GPXpath</span> <span class="o">=</span> <span class="n">ospath</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">arg</span><span class="p">[</span><span class="mi">1</span><span class="p">])</span> |
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108 | <span class="n">Solve</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">)</span> |
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109 | <span class="k">else</span><span class="p">:</span> |
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110 | <span class="k">print</span> <span class="s">'ERROR - missing filename'</span> |
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111 | <span class="nb">exit</span><span class="p">()</span> |
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112 | <span class="k">print</span> <span class="s">"Done"</span> |
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113 | </div> |
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114 | <span class="k">if</span> <span class="n">__name__</span> <span class="o">==</span> <span class="s">'__main__'</span><span class="p">:</span> |
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115 | <span class="n">main</span><span class="p">()</span> |
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116 | </pre></div> |
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