Changeset ee19b7 for src/Atom/atom_bondedparticleinfo.cpp

Timestamp:

Sep 30, 2016, 3:51:12 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ParseParticles_split_forward_backward_Actions

Children:

49e803

Parents:

257bd3

git-author:

Frederik Heber <heber@…> (09/27/16 09:58:43)

git-committer:

Frederik Heber <heber@…> (09/30/16 15:51:12)

Message:

FIX: BondedParticleInfo::MaxOrder and ::AdapativeOrder are now stored per trajectory step.

• adapted uses in AdaptivityMap and Fragmentation as members are now protected.

File:

• src/Atom/atom_bondedparticleinfo.cpp (modified) (2 diffs)

src/Atom/atom_bondedparticleinfo.cpp

@@ -45 +45 @@
 BondList BondedParticleInfo::emptyList;
 
-/** Constructor of class BondedParticleInfo.
- */
-BondedParticleInfo::BondedParticleInfo() :
-  AdaptiveOrder(0),
-  MaxOrder(0)
-{}
-
-/** Destructor of class BondedParticleInfo.
- */
-BondedParticleInfo::~BondedParticleInfo()
-{}
-
 void BondedParticleInfo::AppendTrajectoryStep(const unsigned int _step)
 {
@@ -74 +62 @@
 }
 
+template <class List_t>
+void setEntryInList(
+    List_t &_list,
+    const typename List_t::key_type _step,
+    const typename List_t::mapped_type &_value)
+{
+  typename List_t::iterator iter =
+    _list.find(_step);
+  if (iter != _list.end())
+    iter->second = _value;
+  else
+    _list.insert( std::make_pair(_step, _value) );
+}
+
+template <class List_t>
+const typename List_t::mapped_type& getEntryInList(
+    const List_t &_list,
+    const typename List_t::key_type _step,
+    const typename List_t::mapped_type &_empty)
+{
+  typename List_t::const_iterator iter =
+    _list.find(_step);
+  if (iter != _list.end())
+    return iter->second;
+  return _empty;
+}
+
 const BondList& BondedParticleInfo::getListOfBondsAtStep(unsigned int _step) const
 {
-  BondTrajectory_t::const_iterator iter =
-    ListOfBonds.find(_step);
-  if (iter != ListOfBonds.end())
-    return iter->second;
-  return emptyList;
+  return getEntryInList<BondTrajectory_t>(ListOfBonds, _step, emptyList);
 }
+
+const unsigned char& BondedParticleInfo::getMaxOrder() const
+{
+  return getMaxOrder(WorldTime::getTime());
+}
+
+const unsigned char& BondedParticleInfo::getMaxOrder(unsigned int _step) const
+{
+  static unsigned char emptyOrder=0;
+  return getEntryInList<OrderTrajectory_t>(MaxOrder, _step, emptyOrder);
+}
+
+void BondedParticleInfo::setMaxOrder(unsigned char _value)
+{
+  setMaxOrder(WorldTime::getTime(), _value);
+}
+
+void BondedParticleInfo::setMaxOrder(unsigned int _step, const unsigned char _value)
+{
+  setEntryInList<OrderTrajectory_t>(MaxOrder, _step, _value);
+}
+
+const unsigned char& BondedParticleInfo::getAdaptiveOrder() const
+{
+  return getAdaptiveOrder(WorldTime::getTime());
+}
+
+const unsigned char& BondedParticleInfo::getAdaptiveOrder(unsigned int _step) const
+{
+  static unsigned char emptyOrder=0;
+  return getEntryInList<OrderTrajectory_t>(AdaptiveOrder, _step, emptyOrder);
+}
+
+void BondedParticleInfo::setAdaptiveOrder(unsigned char _value)
+{
+  setAdaptiveOrder(WorldTime::getTime(), _value);
+}
+
+void BondedParticleInfo::setAdaptiveOrder(unsigned int _step, const unsigned char _value)
+{
+  setEntryInList<OrderTrajectory_t>(AdaptiveOrder, _step, _value);
+}
+