move polyinterpolator to utils

Author: moritzgubler

src/properties/hirshfeld/CMakeLists.txt

@@ -1,5 +1,4 @@
 target_sources(mrchem PRIVATE
-    ${CMAKE_CURRENT_SOURCE_DIR}/PolyInterpolator.cpp
     ${CMAKE_CURRENT_SOURCE_DIR}/HirshfeldInterpolator.cpp
     ${CMAKE_CURRENT_SOURCE_DIR}/HirshfeldPartition.cpp
     )

src/properties/hirshfeld/HirshfeldInterpolator.cpp

@@ -26,7 +26,7 @@ HirshfeldRadInterpolater::HirshfeldRadInterpolater(const std::string element, st
 
     rhoGrid = rhoGrid.array().log();
 
-    lnRho = std::make_shared<PolyInterpolator>(rGrid, rhoGrid);
+    lnRho = std::make_shared<interpolation_utils::PolyInterpolator>(rGrid, rhoGrid);
     if (writeToFile) {
         writeInterpolatedDensity(element + ".interpolated");
     }

src/properties/hirshfeld/HirshfeldInterpolator.h

@@ -2,7 +2,7 @@
 
 #include <vector>
 #include <Eigen/Dense>
-#include "PolyInterpolator.h"
+#include "utils/PolyInterpolator.h"
 
 class HirshfeldRadInterpolater {
 
@@ -31,7 +31,7 @@ class HirshfeldRadInterpolater {
     /**
      * @brief The interpolator for the atomic density
      */
-    std::shared_ptr<PolyInterpolator> lnRho = nullptr;
+    std::shared_ptr<interpolation_utils::PolyInterpolator> lnRho = nullptr;
     /**
      * @brief Write the interpolated density to a file for debugging.
      * @param path The path to the file to write the interpolated density to.

src/utils/CMakeLists.txt

@@ -1,5 +1,6 @@
 target_sources(mrchem
   PRIVATE
+    ${CMAKE_CURRENT_SOURCE_DIR}/PolyInterpolator.cpp
     ${CMAKE_CURRENT_SOURCE_DIR}/print_utils.cpp
     ${CMAKE_CURRENT_SOURCE_DIR}/math_utils.cpp
     ${CMAKE_CURRENT_SOURCE_DIR}/NonlinearMaximizer.cpp

src/properties/hirshfeld/PolyInterpolator.cpp src/utils/PolyInterpolator.cpp

@@ -1,6 +1,7 @@
 #include <Eigen/Dense>
 #include "PolyInterpolator.h"
 
+namespace interpolation_utils{
 double polynomialInterpolate5(Eigen::VectorXd &x_in, Eigen::VectorXd &y_in, double x){
     double xm2 = x_in(0);
     double xm1 = x_in(1);
@@ -77,4 +78,5 @@ int binarySearch(const Eigen::VectorXd &x, const double &x0) {
         }
     }
     return i;
-}
+}
+} // namespace interpolation_utils

src/properties/hirshfeld/PolyInterpolator.h src/utils/PolyInterpolator.h

@@ -6,6 +6,8 @@
 #include <filesystem>
 #include <iostream>
 
+namespace interpolation_utils{
+
 /**
  * @brief Interpolate a 5th order polynomial through 5 points and evaluate at x.
  * @param x_in x values of the 5 points
@@ -130,4 +132,5 @@ class PolyInterpolator {
         if (i == n - 2) j = n - 3;
         return j;
     }
-};
+};    
+} // namespace interpolation_utils