new spinw property to redefine rlu

- added new spinw property spinw.unit.qmat that transforms any given momentum value - made spinw.validate() a static method - minor changes
tsdev · Apr 11, 2017 · c3d48a7 · c3d48a7
1 parent d1a7b1b
commit c3d48a7
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Showing 13 changed files with 64 additions and 164 deletions.
diff --git a/swfiles/+ndbase/spaghetti.m b/swfiles/+ndbase/spaghetti.m
@@ -26,6 +26,8 @@
 %               coo = cell(1,2);
 %               [coo{:}] = ndgrid(udat.x,udat.y);
 %               surf(coo{:},udat.sig);
+% axscale   Scale of the unit on the x-axis. Defines what A^-1 value
+%           corresponds to unit 1. Default value is 1.
 %
 % Output:
 %
@@ -40,10 +42,10 @@
 %               clim    Limits of the c-axis, row vector with 2 elements.
 %
 
-inpForm.fname  = {'flip' 'label' 'dashed' 'ylim' 'plot' 'pad'};
-inpForm.defval = {[]     []      true     'auto' true   false};
-inpForm.size   = {[1 -1] [1 -2]  [1 1]    [1 -3] [1 1]  [1 1]};
-inpForm.soft   = {true   true    false    false  false  false};
+inpForm.fname  = {'flip' 'label' 'dashed' 'ylim' 'plot' 'pad' 'axscale'};
+inpForm.defval = {[]     []      true     'auto' true   false 1        };
+inpForm.size   = {[1 -1] [1 -2]  [1 1]    [1 -3] [1 1]  [1 1] [1 1]    };
+inpForm.soft   = {true   true    false    false  false  false false    };
 
 param = sw_readparam(inpForm, varargin{:});
 
@@ -59,6 +61,10 @@
     param.flip = logical(param.flip);
 end
 
+if isa(dat,'sqw')
+    dat = d2d(dat);
+end
+
 if ~isa(dat,'d2d')
     error('spaghetti:WrongDataType','The given data is not d2d type!')
 end
@@ -83,8 +89,9 @@
 end
 
 ax0   = spags.p{1}(:)*spags.ulen(spags.pax(1));
-%ax{1} = ax0-mean(ax0(1:2));
-ax{1} = ax0;
+% start from 0
+ax{1} = ax0-mean(ax0(1:2));
+%ax{1} = ax0;
 ax{2} = spags.p{2}(:);
 dash  = zeros(1,nDat-1);
 
@@ -135,9 +142,15 @@
     cLim = [min(sig(:)) max(sig(:))];
 end
 
+% scale x-axis for plotting
+axscale = 1/param.axscale;
+axp    = ax;
+axp{1} = axp{1}*axscale;
+axLim(1:2) = axLim(1:2)*axscale;
+
 % draw the plot
 if param.plot
-    [xx, yy] = ndgrid(ax{:});
+    [xx, yy] = ndgrid(axp{:});
     % pad signal
     sigP = sig;
     sigP(end+1,:) = nan;
@@ -149,12 +162,12 @@
 
     if param.dashed && nDat>1
         xD = [dash(:) dash(:) nan*dash(:)]';
-        yD = repmat([min(ax{2}) max(ax{2}) nan],[size(xD,2) 1])';
+        yD = repmat([min(axp{2}) max(axp{2}) nan],[size(xD,2) 1])';
         line(xD(:),yD(:),'LineStyle','--','Color','k');
     end
 
     if ~isempty(param.label)
-        hAxis.XTick = [0 dash mean(ax{1}(end-1:end))];
+        hAxis.XTick = [mean(axp{1}(1:2)) dash mean(axp{1}(end-1:end))];
         hAxis.XTickLabel = param.label;
     end
 
@@ -167,6 +180,7 @@
     box on
     grid off
     colormap(cm_viridis(500))
+    set(gca,'layer','top')
 end
 
 udat.x      = ax{1};

diff --git a/swfiles/@spinw/addatom.m b/swfiles/@spinw/addatom.m
@@ -315,7 +315,7 @@ function addatom(obj, varargin)
 
 newAtom.color     = int32(newAtom.color);
 newObj.unit_cell  = newAtom;
-validate(newObj,'unit_cell');
+spinw.validate(newObj,'unit_cell');
 
 cField = {'r' 'label' 'S' 'color' 'ox' 'occ' 'b' 'A' 'Z' 'biso'};
 
@@ -351,7 +351,7 @@ function addatom(obj, varargin)
 
     obj.unit_cell.ff    = cat(3,obj.unit_cell.ff,newObj.unit_cell.ff);
 end
-%validate(obj);
+%spinw.validate(obj);
 
 [~,~,rIdx] = unique(obj.unit_cell.r','rows');
 

diff --git a/swfiles/@spinw/addmatrix.m b/swfiles/@spinw/addmatrix.m
@@ -137,7 +137,7 @@ function addmatrix(obj, varargin)
     newJItem.color = int32(newMat.color(:,ii));
     newObj.matrix  = newJItem;
 
-    %validate(newObj,'matrix');
+    %spinw.validate(newObj,'matrix');
 
     cIdx = find(strcmp(obj.matrix.label,newJItem.label));
 
@@ -174,6 +174,6 @@ function addmatrix(obj, varargin)
     end
 end
 
-%validate(obj);
+%spinw.validate(obj);
 
 end
diff --git a/swfiles/@spinw/gencoupling.m b/swfiles/@spinw/gencoupling.m
@@ -248,7 +248,7 @@ function gencoupling(obj, varargin)
 obj.single_ion.aniso = aniso;
 obj.single_ion.g     = g;
 
-validate(obj);
+spinw.validate(obj);
 
 end
 

diff --git a/swfiles/@spinw/genmagstr.m b/swfiles/@spinw/genmagstr.m
@@ -451,6 +451,6 @@ function genmagstr(obj, varargin)
 mag_str.F    = S;
 
 obj.mag_str   = mag_str;
-validate(obj);
+spinw.validate(obj);
 
 end
diff --git a/swfiles/@spinw/optmagstr.m b/swfiles/@spinw/optmagstr.m
@@ -235,7 +235,7 @@
 %obj.mag_str.n = n;
 obj.genmagstr('mode','helical','S',M,'k',k,'n',n);
 
-validate(obj);
+spinw.validate(obj);
 
 % Create output struct
 if nargout > 0

diff --git a/swfiles/@spinw/private/datastruct.m b/swfiles/@spinw/private/datastruct.m
@@ -14,7 +14,7 @@
     'aniso' 'g'         'field' 'T'       ''    ''      ''     '' '' '' '';...         % SINGLE_ION
     'dl'    'atom1'     'atom2' 'mat_idx' 'idx' 'type'  'sym'  'rdip' 'nsym' '' '';... % COUPLING
     'F'     'k'         'nExt'  ''        ''    ''      ''     '' '' '' '';...         % MAG_STR
-    'kB'    'muB'       'mu0'   'label'   'nformula' '' ''     '' '' '' ''};           % UNIT
+    'kB'    'muB'       'mu0'   'label'   'nformula' 'qmat' '' '' '' '' ''};           % UNIT
 Datastruct.sizefield = {...
     {1 3}          {1 3}          {3 4 'nSymOp'} {1 3}       {1 'nStr'}  {}          {}    {} {} {} {};...
     {3 'nAtom'}    {1 'nAtom'}    {1 'nAtom'}    {3 'nAtom'} {1 'nAtom'} {1 'nAtom'} {2 'nAtom'} {2 11 'nAtom'} {1 'nAtom'} {1 'nAtom'} {1 'nAtom'};...
@@ -23,7 +23,7 @@
     {1 'nMagAtom'} {1 'nMagAtom'} {1 3}          {1 1}       {}          {}          {}    {} {} {} {};...
     {3 'nBond'}    {1 'nBond'}    {1 'nBond'}    {3 'nBond'} {1 'nBond'} {3 'nBond'} {3 'nBond'} {1 1} {1 1} {} {};...
     {3 'nMagExt' 'nK'} {3 'nK'}   {1 3}          {}          {}          {}          {}    {} {} {} {};...
-    {1 1}          {1 1}          {1 1}          {1 4}       {1 1}       {}          {}    {} {} {} {}};
+    {1 1}          {1 1}          {1 1}          {1 4}       {1 1}       {3 3}       {}    {} {} {} {}};
 Datastruct.typefield = {...
     'double'  'double'  'double'  'double'  'char'    ''        ''       ''       ''        ''        ''      ;...
     'double'  'double'  'char'    'integer' 'double'  'double'  'double' 'double' 'integer' 'integer' 'double';...
@@ -32,19 +32,19 @@
     'integer' 'integer' 'double'  'double'  ''        ''        ''       ''       ''        ''        ''      ;...
     'integer' 'integer' 'integer' 'integer' 'integer' 'integer' 'integer' 'double' 'integer' ''       ''      ;...
     'double'  'double'  'integer' ''        ''        ''        ''       ''       ''        ''        ''      ;...
-    'double'  'double'  'double'  'char'    'integer' ''        ''       ''       ''        ''        ''      };
+    'double'  'double'  'double'  'char'    'integer' 'double'  ''       ''       ''        ''        ''      };
 
 uLabel = {char(197) 'meV' 'T' 'K'};
 
 Datastruct.defval = {...
-    pi/2*ones(1,3)    [3 3 3]           zeros(3,4,0) zeros(1,3)        'P 0'    [] [] [] [] [] [];...
-    zeros(3,0)        zeros(1,0)        cell(1,0)    int32(zeros(3,0)) zeros(1,0) zeros(1,0) zeros(2,0) zeros(2,11,0) int32(zeros(1,0)) int32(zeros(1,0)) zeros(1,0);...
-    1                 eye(3)            []           []      []         []      [] [] [] [] [];...
-    zeros(3,3,0)      int32(zeros(3,0)) cell(1,0)    []      []         []      [] [] [] [] [];...
-    int32(zeros(1,0)) int32(zeros(1,0)) [0 0 0]      0       []         []      [] [] [] [] [];...
+    pi/2*ones(1,3)    [3 3 3]           zeros(3,4,0)    zeros(1,3)  'P 0'       [] [] [] [] [] [];...
+    zeros(3,0)        zeros(1,0)        cell(1,0)       int32(zeros(3,0)) zeros(1,0) zeros(1,0) zeros(2,0) zeros(2,11,0) int32(zeros(1,0)) int32(zeros(1,0)) zeros(1,0);...
+    1                 eye(3)            []              []          []          []      [] [] [] [] [];...
+    zeros(3,3,0)      int32(zeros(3,0)) cell(1,0)       []          []          []      [] [] [] [] [];...
+    int32(zeros(1,0)) int32(zeros(1,0)) [0 0 0]         0           []          []      [] [] [] [] [];...
     int32(zeros(3,0)) int32(zeros(1,0)) int32(zeros(1,0)) int32(zeros(3,0)) int32(zeros(1,0)) int32(zeros(3,0)) int32(zeros(3,0)) 0 int32(0) [] [];...
-    zeros(3,0,0)      zeros(3,0)        int32([1 1 1]) []         []        [] [] [] [] [] [];...
-    0.086173324       0.057883818066    201.335431     uLabel     int32(0)  [] [] [] [] [] []};
+    zeros(3,0,0)      zeros(3,0)        int32([1 1 1])  []          []          [] [] [] [] [] [];...
+    0.086173324       0.057883818066    201.335431      uLabel      int32(0)    eye(3) [] [] [] [] []};
 % 0.086173324     Boltzmann constant: k_B [meV/K]
 % 0.057883818066  Bohr magneton: mu_B [meV/T]
 % 1.602176565e-19 electron charge: e [C] 

diff --git a/swfiles/@spinw/private/validate.m b/swfiles/@spinw/private/validate.m
diff --git a/swfiles/@spinw/spinw.m b/swfiles/@spinw/spinw.m
@@ -256,6 +256,7 @@
         %   kB      Boltzmann constant, default is 0.0862 [meV/K]
         %   muB     Bohr magneton, default is 0.0579 [meV/T]
         %   mu0     vacuum permeability, 201.335431 [T^2*Angstrom^3/meV]
+        %   qmat    transformation matrix that converts the given q-values
         unit
         % Stores the cache, it should be only used to check consistency of the code.
         % The stored values should not be changed by the user in any case!
@@ -280,6 +281,11 @@
         ver   = sw_version;
     end
 
+    methods (Static)
+        % static methods
+        validate(varargin)
+    end
+
     methods
         function obj = spinw(varargin)
             % SPINW constructor
@@ -330,7 +336,7 @@
                     objS.lattice.angle = objS.lattice.angle';
                 end
 
-                validate(objS);
+                spinw.validate(objS);
                 fNames = fieldnames(objS);
                 for ii = 1:length(fNames)
                     obj.(fNames{ii}) = objS.(fNames{ii});

diff --git a/swfiles/@spinw/spinwave.m b/swfiles/@spinw/spinwave.m
@@ -255,6 +255,9 @@
 % whether the structure is incommensurate
 incomm = any(abs(km-round(km)) > param.tol);
 
+% Transform the momentum values to the new lattice coordinate system
+hkl = obj.unit.qmat*hkl;
+
 % Calculates momentum transfer in A^-1 units.
 hklA = 2*pi*(hkl'/obj.basisvector)';
 

diff --git a/swfiles/@spinw/spinwavesym.m b/swfiles/@spinw/spinwavesym.m
@@ -118,8 +118,8 @@
 % whether the structure is incommensurate
 incomm = any(~sw_always(abs(km-round(km)) <= param.tol));
 
-% symbolic wavevectors
-hkl = param.hkl;
+% symbolic wavevectors, convert to the model rlu
+hkl = obj.unit.qmat*param.hkl;
 
 fid = obj.fid;
 

diff --git a/swfiles/@spinw/validate.m b/swfiles/@spinw/validate.m
@@ -16,7 +16,7 @@ function validate(varargin)
 
 % Validate only selected mainfield of the struct.
 indexFieldToValidate = [];
-if (nargin > 1)
+if nargin > 1
     if isa(varargin{2},'char')
         fieldToValidate = varargin(2);
     end