added more tests

+sw_tests/+unit_tests/unittest_spinw_spec2MDHisto.m

@@ -1,39 +1,66 @@
 classdef unittest_spinw_spec2MDHisto < sw_tests.unit_tests.unittest_super
-    properties
+
+    properties(TestParameter)
+        nsteps={100};
     end
     methods (Test)
         function test_1_0_0(testCase)
             q0 = [0 0 0];
             qdir = [1 0 0];
-            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir nsteps}));
-            proj = [qdir(:) [1 -1 0]' [0 0 1]'];
-            dproj = [norm((qdir-q0))/nsteps, 1e-6, 1e-6];
-            sw_spec2MDHisto(spec, proj, dproj, 'test100mdh.nxs');
+            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir testCase.nsteps{1}}));
+            proj = [qdir(:) [0 1 0]' [0 0 1]'];
+            dproj = [norm((qdir-q0))/testCase.nsteps{1}, 1e-6, 1e-6];
+            sw_spec2MDHisto(spec, proj, dproj, 'tmp/test100mdh.nxs');
         end
 
         function test_1_1_0(testCase)
             q0 = [0 0 0];
             qdir = [1 1 0];
-            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir nsteps}));
+            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir testCase.nsteps{1}}));
             proj = [qdir(:) [1 -1 0]' [0 0 1]'];
-            dproj = [norm((qdir-q0))/nsteps, 1e-6, 1e-6];
-            sw_spec2MDHisto(spec, proj, dproj, 'test110mdh.nxs');
+            dproj = [norm((qdir-q0))/testCase.nsteps{1}, 1e-6, 1e-6];
+            sw_spec2MDHisto(spec, proj, dproj, 'tmp/test110mdh.nxs');
         end
 
         function test_1_1_1(testCase)
             q0 = [0 0 0];
             qdir = [1 1 1];
-            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir nsteps}));
+            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir testCase.nsteps{1}}));
             proj = [qdir(:) [1 -1 0]' [1 1 -2]'];
-            dproj = [norm((qdir-q0))/nsteps, 1e-6, 1e-6];
-            sw_spec2MDHisto(spec, proj, dproj, 'test111mdh.nxs');
+            dproj = [norm((qdir-q0))/testCase.nsteps{1}, 1e-6, 1e-6];
+            sw_spec2MDHisto(spec, proj, dproj, 'tmp/test111mdh.nxs');
         end
         function test_1_1_2(testCase)
             q0 = [0 0 2];
             qdir = [1 1 0];
-            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir nsteps}));
+            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir testCase.nsteps{1}}));
             proj = [qdir(:) [1 -1 0]' [0 0 1]'];
-            dproj = [norm((qdir-q0))/nsteps, 1e-6, 1e-6];
+            dproj = [norm((qdir-q0))/testCase.nsteps{1}, 1e-6, 1e-6];
             sw_spec2MDHisto(spec, proj, dproj, 'tmp/test112mdh.nxs');
         end
-    end
+        function test_1_1_2_2(testCase)
+            q0 = [0 0 2];
+            qdir = [1 1 0];
+            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir testCase.nsteps{1}}));
+            proj = [[1 -1 0]' qdir(:)  [0 0 1]'];
+            dproj = [1e-6, norm((qdir-q0))/testCase.nsteps{1}, 1e-6];
+            sw_spec2MDHisto(spec, proj, dproj, 'tmp/test112_2mdh.nxs');
+        end
+        function test_2_2_2(testCase)
+            q0 = [2 2 2];
+            qdir = [1 1 0];
+            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir testCase.nsteps{1}}));
+            proj = [qdir(:) [1 -1 0]' [0 0 1]'];
+            dproj = [norm((qdir-q0))/testCase.nsteps{1}, 1e-6, 1e-6];
+            sw_spec2MDHisto(spec, proj, dproj, 'tmp/test222mdh.nxs');
+        end
+        function test_non_ortho(testCase)
+            q0 = [0 0 2];
+            qdir = [1 1 0];
+            spec = sw_egrid(spinwave(sw_model('triAF', 1), {q0 q0+qdir testCase.nsteps{1}}));
+            proj = [qdir(:) [1 0 0]' [0 0 1]'];
+            dproj = [1e-6, norm((qdir-q0))/testCase.nsteps{1}, 1e-6];
+            verifyError(testCase,@() sw_spec2MDHisto(spec, proj, dproj, 'tmp/test_blank.nxs'), "read_struct:nonorthogonal")
+        end
+    end
+end

swfiles/sw_spec2MDHisto.m

@@ -15,12 +15,13 @@ function sw_spec2MDHisto(spectra,proj, dproj, filename)
 % 
 % proj: a 3x3 matrix defining an orthogonal coordinate system 
 %       where each column is a vector defining the orientation 
-%       of the view. One of the vectors must be along a q axis 
+%       of the view. One of the vectors must be identical to the Q axis 
 %       defined by the direction of the calculation.  
 % 
 % dproj: is a 3 vector that is the bin size in each of the 
 %        directions defined in proj. For the direction of the 
-%        calculation, this should be the step size.  
+%        calculation, the value used is internally calcualted from the spectrum.
+%        It is wise to enter the step size for clarity.  
 %       
 % filename: is the name of the nexus file.  It will overwrite the existing
 %           file if one already exists
@@ -44,7 +45,7 @@ function sw_spec2MDHisto(spectra,proj, dproj, filename)
     swhelp sw_spec2MDHisto
     return
 end
-[unit_cell,Bmat,proj_out,D,dat,name] = read_struct(spectra,proj,dproj);
+[unit_cell,Bmat,proj_out,D,dat,proj,name] = read_struct(spectra,proj,dproj);
 %check if hdf file exists and delete if it does.
 if exist(filename,'file')
     delete(filename)
@@ -217,13 +218,15 @@ function writeNXlog(filename,log_pth,log_nm,value,units)
 h5writeatt(filename,pth,'units',units)
 
 end
-function [latt_parms,Bmat,proj_out,D,signal,name] = read_struct(dstruct,proj,dproj)
+function [latt_parms,Bmat,proj_out,D,signal,proj,name] = read_struct(dstruct,proj,dproj)
 
 % ### Input Arguments
-% struct: is the spinw structure
-% proj: is the viewing projection matrix
+% dstruct: is the spinw structure
+% proj: is the viewing projection matrix each column is a different axis.
+%       One axis must be parallel to the drection of propogation in the
+%       dstruct
 % drproj: is the size of the bin in each direction (ignored for the direction
-% of the cut.
+%         of the cut).
 % 
 % ### Output Arguments
 % latt_parms: the lattice parameters from the spinw structure
@@ -232,22 +235,22 @@ function writeNXlog(filename,log_pth,log_nm,value,units)
 % D: a cell array of the number of steps in each direction
 % signal: the signal array from the spinw spec strcuture
 % name : the chemical formula from the spinW file
-
+    check_ortho(proj)
     fnames=fieldnames(dstruct);
     objnum = find(strcmp(fnames,'obj'));
     swobj = dstruct.(subsref(fnames,substruct('{}',{objnum})));
     latt_parms = abc(swobj);
     M = basisvector(swobj);
     Bmat = inv(M);
     name =formula(swobj).chemform;
-    proj_out = proj(:);
+    %proj_out = proj(:);
     hkls = dstruct.hkl;
     hkls_sz = size(hkls);
     dir_vec = hkls(:,hkls_sz(2))-hkls(:,1);
     %qout = hkls'/dir_vec';
     D={};
     for idx=1:3
-        procjv = proj(idx,:)/norm(proj(idx,:));
+        procjv = proj(:,idx)/norm(proj(:,idx));
 
        if abs(norm(cross(dir_vec,procjv)))> 1e-6
            dtmp = dot(hkls(:,2),procjv);
@@ -259,9 +262,25 @@ function writeNXlog(filename,log_pth,log_nm,value,units)
            D{idx} = zeros([1,length(hkl_proj)+1]);
            D{idx}(1:length(hkl_proj)) = hkl_proj-dhkl/2;
            D{idx}(length(D{idx})) = hkl_proj(length(hkl_proj))+dhkl/2;% change to bin boundaries
+           proj(:,idx) = dir_vec; %set varying projection vector to spectra object 
        end  
     end
     D{4}=dstruct.Evect;
 
     signal = dstruct.swConv;
+    proj_out = proj(:);
 end
+
+function check_ortho(mat)
+% check if the three column vectors in proj are orthogonal to each other
+sm = size(mat);
+    for idx = 1:sm(2)
+        for idx2 = 1:sm(2)
+            if idx~=idx2
+                if norm(dot(mat(:,idx),mat(:,idx2))) >1e-6
+                    error("read_struct:nonorthogonal","the 3 vectors in proj must form an orthogonal basis set")
+                end
+            end
+        end
+    end
+end