Refs #4713 use getScattering and new coefficients from ISAW

mantidproject · Feb 1, 2012 · c4ef8cf · c4ef8cf
1 parent 15ef6b0
commit c4ef8cf
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Showing 3 changed files with 17 additions and 26 deletions.
diff --git a/Code/Mantid/Framework/Crystal/inc/MantidCrystal/SaveHKL.h b/Code/Mantid/Framework/Crystal/inc/MantidCrystal/SaveHKL.h
@@ -15,18 +15,15 @@ namespace Crystal
    * @date 2011-09-28
    */
   const double pc[4][19] =
-  {    {0.9369, 0.9490, 0.9778, 1.0083, 1.0295, 1.0389, 1.0392, 1.0338,
-        1.0261, 1.0180, 1.0107, 1.0046, 0.9997, 0.9957, 0.9929, 0.9909,
-        0.9896, 0.9888, 0.9886},
-       {2.1217, 2.0149, 1.7559, 1.4739, 1.2669, 1.1606, 1.1382, 1.1724,
-        1.2328, 1.3032, 1.3706, 1.4300, 1.4804, 1.5213, 1.5524, 1.5755,
-        1.5913, 1.6005, 1.6033},
-       {-0.1304, 0.0423, 0.4664, 0.9427, 1.3112, 1.5201, 1.5844, 1.5411,
-        1.4370, 1.2998, 1.1543, 1.0131, 0.8820, 0.7670, 0.6712, 0.5951,
-        0.5398, 0.5063, 0.4955},
-       {1.1717, 1.0872, 0.8715, 0.6068, 0.3643, 0.1757, 0.0446, -0.0375,
-       -0.0853, -0.1088, -0.1176, -0.1177, -0.1123, -0.1051, -0.0978,
-       -0.0914, -0.0868, -0.0840, -0.0833}};
+  {{1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000,
+    1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000, 1.0000},
+   {1.9368, 1.8653, 1.6908, 1.4981, 1.3532, 1.2746, 1.2530, 1.2714, 1.3093, 1.3559,
+    1.4019, 1.4434, 1.4794, 1.5088, 1.5317, 1.5489, 1.5608, 1.5677, 1.5700},
+   {0.0145, 0.1596, 0.5175, 0.9237, 1.2436, 1.4308, 1.4944, 1.4635, 1.3770, 1.2585,
+    1.1297, 1.0026, 0.8828, 0.7768, 0.6875, 0.6159, 0.5637, 0.5320, 0.5216},
+   {1.1386, 1.0604, 0.8598, 0.6111, 0.3798, 0.1962, 0.0652, -0.0198, -0.0716, -0.0993,
+    -0.1176, -0.1153, -0.1125, -0.1073, -0.1016, -0.0962, -0.0922, -0.0898, -0.0892}};
+
   const double MAX_WAVELENGTH = 50.0;    // max in lamda_weight table
 
   const double STEPS_PER_ANGSTROM = 100;  // resolution of lamda table

diff --git a/Code/Mantid/Framework/Crystal/src/LoadHKL.cpp b/Code/Mantid/Framework/Crystal/src/LoadHKL.cpp
@@ -135,7 +135,7 @@ namespace Crystal
       peak.setIntensity(Inti);
       peak.setSigmaIntensity(SigI);
       peak.setRunNumber(run);
-      peak.setBankName(bank);
+      peak.setBankName("bank"+bank);
       ws->addPeak(peak);
 
     } while (!in.eof());

diff --git a/Code/Mantid/Framework/Crystal/src/SaveHKL.cpp b/Code/Mantid/Framework/Crystal/src/SaveHKL.cpp
@@ -57,8 +57,8 @@ namespace Crystal
    */
   void SaveHKL::init()
   {
-    declareProperty(new WorkspaceProperty<PeaksWorkspace>("InputWorkspace","",Direction::Input, new InstrumentValidator<PeaksWorkspace>()),
-        "An input PeaksWorkspace with an instrument.");
+    declareProperty(new WorkspaceProperty<PeaksWorkspace>("InputWorkspace","",Direction::Input),
+        "An input PeaksWorkspace.");
 
     BoundedValidator<double> *mustBePositive = new BoundedValidator<double> ();
     mustBePositive->setLower(0.0);
@@ -118,13 +118,6 @@ namespace Crystal
       out.open( filename.c_str(), std::ios::out);
     }
 
-    Instrument_const_sptr inst = ws->getInstrument();
-    if (!inst) throw std::runtime_error("No instrument in PeaksWorkspace. Cannot save peaks file.");
-
-    double l1; V3D beamline; double beamline_norm; V3D samplePos;
-    inst->getInstrumentParameters(l1, beamline, beamline_norm, samplePos);
-
-
     // We must sort the peaks first by run, then bank #, and save the list of workspace indices of it
     typedef std::map<int, std::vector<size_t> > bankMap_t;
     typedef std::map<int, bankMap_t> runMap_t;
@@ -182,11 +175,9 @@ namespace Crystal
               boost::math::isnan(p.getSigmaIntensity())) continue;
 
             double tbar = 0;
-            // This is the scattered beam direction
-            V3D dir = p.getDetPos() - inst->getSample()->getPos();
 
             // Two-theta = polar angle = scattering angle = between +Z vector and the scattered beam
-            double scattering = dir.angle( V3D(0.0, 0.0, 1.0) );
+            double scattering = p.getScattering();
             double lambda =  p.getWavelength();
             double transmission = absor_sphere(scattering, lambda, tbar);
 
@@ -305,7 +296,10 @@ namespace Crystal
                                                  // trans = exp(-mu*tbar)
 
 //  calculate tbar as defined by coppens.
-    tbar = -(double)std::log(trans)/mu;
+    if(mu == 0.0)
+      tbar=0.0;
+    else
+      tbar = -(double)std::log(trans)/mu;
 
     return trans;
   }