Changeset a3d08c for src/Fragmentation/Automation/VMGFragmentController.hpp

Timestamp:

Mar 24, 2017, 10:12:22 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

FitPartialCharges_GlobalError

Children:

e6a2ef

Parents:

2f9faf

git-author:

Frederik Heber <heber@…> (10/10/16 12:34:08)

git-committer:

Frederik Heber <heber@…> (03/24/17 10:12:22)

Message:

Extracted VMGFragmentController::getFullPositions().

File:

• src/Fragmentation/Automation/VMGFragmentController.hpp (modified) (1 diff)

src/Fragmentation/Automation/VMGFragmentController.hpp

@@ -92 +92 @@
   }
 
+  /** Helper function to get at the whole set of nuclei positions.
+   *
+   * \param positions contains positions on return
+   * \param charges contains charges on return
+   * \param _UseImplicitCharges whether to use implicit charges or not
+   * \param _DoValenceOnly whether just valency has been sampled
+   */
+  static void getFullPositions(
+      std::vector< std::vector<double> > &positions,
+      std::vector<double> &charges,
+      const bool _UseImplicitCharges,
+      const bool _DoValenceOnly);
+
 private:
   //!> type-specific result container