Changeset 14d898 for molecuilder/src/WorldIterators.cpp

Timestamp:

Mar 3, 2010, 3:46:03 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

3746aeb

Parents:

78b9d9

Message:

Added methods for querying molecules using descriptors

File:

• molecuilder/src/WorldIterators.cpp (modified) (3 diffs)

molecuilder/src/WorldIterators.cpp

@@ -8 +8 @@
 #include "Descriptors/AtomDescriptor.hpp"
 #include "Descriptors/AtomDescriptor_impl.hpp"
+#include "Descriptors/MoleculeDescriptor.hpp"
+#include "Descriptors/MoleculeDescriptor_impl.hpp"
 #include "atom.hpp"
+#include "molecule.hpp"
 #include "World.hpp"
+
+/********************** Atoms *************************/
 
 World::AtomIterator::AtomIterator(){
@@ -76 +81 @@
 
 void World::AtomIterator::advanceState(){
+  // go forward until we have a matching atom or the end is reached
   while((state!=world->atoms.end()) && (!descr->predicate(*state))){
     ++state;
@@ -85 +91 @@
   return index;
 }
+
+/*********************************** Molecules ************************/
+
+World::MoleculeIterator::MoleculeIterator(){
+  state = World::get()->moleculeEnd();
+}
+
+World::MoleculeIterator::MoleculeIterator(MoleculeDescriptor _descr, World* _world) :
+    descr(_descr.get_impl()),
+    index(0),
+    world(_world)
+{
+  state = world->molecules.begin();
+  advanceState();
+}
+
+World::MoleculeIterator::MoleculeIterator(const MoleculeIterator& rhs) :
+    state(rhs.state),
+    descr(rhs.descr),
+    index(rhs.index),
+    world(rhs.world)
+  {}
+
+World::MoleculeIterator& World::MoleculeIterator::operator=(const MoleculeIterator& rhs)
+{
+  if(&rhs!=this){
+    state=rhs.state;
+    descr=rhs.descr;
+    index=rhs.index;
+    world=rhs.world;
+  }
+  return *this;
+}
+
+World::MoleculeIterator& World::MoleculeIterator::operator++(){
+  ++state;
+  ++index;
+  advanceState();
+  return *this;
+}
+
+World::MoleculeIterator World::MoleculeIterator::operator++(int){
+  MoleculeIterator res(*this);
+  ++(*this);
+  return res;
+}
+
+bool World::MoleculeIterator::operator==(const MoleculeIterator& rhs){
+  return state==rhs.state;
+}
+
+bool World::MoleculeIterator::operator==(const World::MoleculeSet::iterator& rhs){
+  return state==rhs;
+}
+
+bool World::MoleculeIterator::operator!=(const MoleculeIterator& rhs){
+  return state!=rhs.state;
+}
+
+bool World::MoleculeIterator::operator!=(const World::MoleculeSet::iterator& rhs){
+  return state!=rhs;
+}
+
+molecule* World::MoleculeIterator::operator*(){
+  return (*state).second;
+}
+
+void World::MoleculeIterator::advanceState(){
+  while((state!=world->molecules.end()) && (!descr->predicate(*state))){
+    ++state;
+    ++index;
+  }
+}
+
+int World::MoleculeIterator::getCount(){
+  return index;
+}
+