pytessel 1.2.0__cp310-cp310-macosx_11_0_arm64.whl

pytessel/scalar_field.h

@@ -0,0 +1,104 @@
+/**************************************************************************
+ *                                                                        *
+ *   Author: Ivo Filot <ivo@ivofilot.nl>                                  *
+ *                                                                        *
+ *   PyTessel is free software:                                           *
+ *   you can redistribute it and/or modify it under the terms of the      *
+ *   GNU General Public License as published by the Free Software         *
+ *   Foundation, either version 3 of the License, or (at your option)     *
+ *   any later version.                                                   *
+ *                                                                        *
+ *   PyTessel is distributed in the hope that it will be useful,          *
+ *   but WITHOUT ANY WARRANTY; without even the implied warranty          *
+ *   of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.              *
+ *   See the GNU General Public License for more details.                 *
+ *                                                                        *
+ *   You should have received a copy of the GNU General Public License    *
+ *   along with this program.  If not, see http://www.gnu.org/licenses/.  *
+ *                                                                        *
+ **************************************************************************/
+
+#pragma once
+
+#include <string>
+#include <vector>
+#include <array>
+#include <algorithm>
+
+#include "vec3.h"
+
+class ScalarField{
+private:
+    std::array<unsigned int, 3> grid_dimensions;
+    std::vector<float> grid;
+    mat33 unitcell;
+    mat33 unitcell_inverse;
+
+public:
+
+    /**
+     * @brief      constructor
+     *
+     * @param[in]  _filename        url to filename
+     * @param[in]  _flag_is_locpot  whether this file is a locpot
+     * @param[in]  _is_bin          is binary file
+     */
+    ScalarField(const std::vector<float>& grid,
+                const std::vector<unsigned int>& dimensions,
+                const std::vector<float>& unitcell);
+
+     /*
+     * float get_value_interp(x,y,z)
+     *
+     * Grabs a value from the 3D scalar field. Calculate the value
+     * by using a trilinear interpolation.
+     *
+     * The trilinear interpolation algorithm has been extracted from:
+     * http://paulbourke.net/miscellaneous/interpolation/
+     *
+     * Future algorithm can make use of a cubic interpolation.
+     *
+     */
+    float get_value_interp(float x, float y, float z) const;
+
+    float get_value(unsigned int i, unsigned int j, unsigned int k) const;
+
+    Vec3 grid_to_realspace(float i, float j, float k) const;
+
+    Vec3 realspace_to_grid(float i, float j, float k) const;
+
+    Vec3 realspace_to_direct(float x, float y, float z) const;
+
+    void copy_grid_dimensions(unsigned int _grid_dimensions[]) const;
+
+    float get_max() const;
+
+    float get_min() const;
+
+    /**
+     * @brief      test whether point is inside unit cell
+     *
+     * @param[in]  x     x position
+     * @param[in]  y     y position
+     * @param[in]  z     z position
+     *
+     * @return     True if inside, False otherwise.
+     */
+    bool is_inside(float x, float y, float z) const;
+
+    void inverse(const mat33& mat, mat33* invmat);
+
+    inline const mat33& get_mat_unitcell() const {
+        return this->unitcell;
+    }
+
+    inline const mat33& get_mat_inverse() const {
+        return this->unitcell_inverse;
+    }
+
+    std::vector<float> get_unitcell_vf() const;
+
+    std::vector<float> get_unitcell_inverse() const;
+
+private:
+};