Changes in src/Fragmentation/Exporters/SaturatedFragment.hpp [98a293b:c39675]

File:

• src/Fragmentation/Exporters/SaturatedFragment.hpp (modified) (6 diffs)

src/Fragmentation/Exporters/SaturatedFragment.hpp

@@ -18 +18 @@
 #include <string>
 
-#include "Atom/atom_bondedparticleinfo.hpp"
 #include "Bond/bond.hpp"
 #include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/HydrogenSaturation_enum.hpp"
 #include "Parser/FormatParserStorage.hpp"
-
-#include "LinearAlgebra/Vector.hpp"
 
 class atom;
@@ -45 +42 @@
   typedef std::set<KeySet> KeySetsInUse_t;
 
-  //!> List of points giving saturation positions for a single bond neighbor
-  typedef std::list<Vector> SaturationsPositions_t;
-  //!> map for one atom, containing the saturation points for all its neighbors
-  typedef std::map<int, SaturationsPositions_t> SaturationsPositionsPerNeighbor_t;
-  //!> containing the saturation points over all desired atoms required
-  typedef std::map<int, SaturationsPositionsPerNeighbor_t> GlobalSaturationPositions_t;
-
   /** Constructor of SaturatedFragment requires \a set which we are tightly
    * associated.
@@ -58 +48 @@
    * \param _container container to add KeySet as in-use
    * \param _hydrogens pool with hydrogens for saturation
-   * \param _globalsaturationpositions saturation positions to be used
    */
   SaturatedFragment(
@@ -65 +54 @@
       HydrogenPool &_hydrogens,
       const enum HydrogenTreatment _treatment,
-      const enum HydrogenSaturation saturation,
-      const GlobalSaturationPositions_t &_globalsaturationpositions);
+      const enum HydrogenSaturation saturation);
 
   /** Destructor of class SaturatedFragment.
@@ -112 +100 @@
   /** Helper function to lease and bring in place saturation hydrogens.
    *
-   * Here, we use local information to calculate saturation positions.
-   *
    */
   void saturate();
-
-  /** Helper function to lease and bring in place saturation hydrogens.
-   *
-   * Here, saturation positions have to be calculated before and are fully
-   * stored in \a _globalsaturationpositions.
-   *
-   * \param_globalsaturationpositions
-   */
-  void saturate(const GlobalSaturationPositions_t &_globalsaturationpositions);
-
-  /** Replaces all cut bonds with respect to the given atom by hydrogens.
-   *
-   * \param _atom atom whose cut bonds to saturate
-   * \param _cutbonds list of cut bonds for \a _atom
-   * \return true - bonds saturated, false - something went wrong
-   */
-  bool saturateAtom(atom * const _atom, const BondList &_cutbonds);
 
   /** Helper function to get a hydrogen replacement for a given \a replacement.
@@ -140 +109 @@
    */
   atom * const getHydrogenReplacement(atom * const replacement);
-
-  /** Sets a saturation hydrogen at the given position in place of \a _father.
-   *
-   * \param _OwnerAtom atom "owning" the hydrogen (i.e. the one getting saturated)
-   * \param _position new position relative to \a _OwnerAtom
-   * \param _distance scale factor to the distance (default 1.)
-   * \param _father bond partner of \a _OwnerAtom that is replaced
-   */
-  const atom& setHydrogenReplacement(
-      const atom * const _OwnerAtom,
-      const Vector &_position,
-      const double _distance,
-      atom * const _father);
 
   /** Leases and adds a Hydrogen atom in replacement for the given atom \a *partner in bond with a *origin.