Changeset ff9879 for molecuilder/src/molecule_template.hpp

Timestamp:

Oct 12, 2009, 12:10:43 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

cf4b78

Parents:

7c2f6b

git-author:

Frederik Heber <heber@…> (10/12/09 12:04:44)

git-committer:

Frederik Heber <heber@…> (10/12/09 12:10:43)

Message:

First half of molecule_fragmentation.cpp refactoring.

• new template helper function: IncrementalAbsoluteValue() which also increments itself (fixed by one)
• new template molecule function: SetAtomValueToIndexedArray() which sets an attribute of atom class according to some array
• Store/ParseKeySetFile() removed from class molecule, as there was no need
• molecule::StoreFragmentFromKeySet() split up into: StoreFragmentFromKeySet_Init() and CreateInducedSubgraphOfFragment()
• molecule::CreateMappingLabelsToConfigSequence() uses SetIndexedArrayForEachAtomTo() with new IncrementalAbsoluteValue()
• molecule::ParseOrderAtSiteFromFile() uses SetAtomValueToIndexedArray() on MaxOrder and Adaptive Order
• atom has new member function: OutputOrder()
• molecule::StoreOrderAtSiteFile() uses ActOnAllAtoms with above
• molecule::CheckOrderAtSite() rewritten, new helper functions are: GraphToIndexedKeySet(), ScanAdaptiveFileIntoMap() (therein InsertIntoAdaptiveCriteriaList()), ReMapAdaptiveCriteriaListToValue(), MarkUpdateCandidates(), PrintAtomMask()
• StoreKeySetFile split up, TEFactors are now stored in StoreTEFactorsFile, same goes with Parse...()

File:

• molecuilder/src/molecule_template.hpp (modified) (3 diffs)

molecuilder/src/molecule_template.hpp

@@ -439 +439 @@
 
 // for atom ints
-template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int TesselPoint::*index, void (*Setor)(T *, T) )
-{
-  atom *Walker = start;
-  while (Walker->next != end) {
-    Walker = Walker->next;
-    (*Setor) (&array[(Walker->*index)], 1);
-  }
-};
-template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int TesselPoint::*index, void (*Setor)(T *, T), T value )
+template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int TesselPoint::*index, void (*Setor)(T *, T *) )
+{
+  atom *Walker = start;
+  int inc = 1;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    (*Setor) (&array[(Walker->*index)], &inc);
+  }
+};
+template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int TesselPoint::*index, void (*Setor)(T *, T *), T value )
+{
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    (*Setor) (&array[(Walker->*index)], &value);
+  }
+};
+template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int TesselPoint::*index, void (*Setor)(T *, T *), T *value )
 {
   atom *Walker = start;
@@ -456 +465 @@
 };
 // for element ints inside atom class
-template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int element::*index, void (*Setor)(T *, T) )
-{
-  atom *Walker = start;
-  while (Walker->next != end) {
-    Walker = Walker->next;
-    (*Setor) (&array[(Walker->type->*index)], 1);
-  }
-};
-template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int element::*index, void (*Setor)(T *, T), T value )
+template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int element::*index, void (*Setor)(T *, T *) )
+{
+  atom *Walker = start;
+  int inc = 1;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    (*Setor) (&array[(Walker->type->*index)], &inc);
+  }
+};
+template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int element::*index, void (*Setor)(T *, T *), T value )
+{
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    (*Setor) (&array[(Walker->type->*index)], &value);
+  }
+};
+template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int element::*index, void (*Setor)(T *, T *), T *value )
 {
   atom *Walker = start;
@@ -489 +507 @@
 };
 
+template <typename T> void molecule::SetAtomValueToIndexedArray ( T *array, int TesselPoint::*index, T atom::*value )
+{
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    Walker->*value = array[(Walker->*index)];
+    //cout << Verbose(2) << *Walker << " gets " << (Walker->*value); << endl;
+  }
+};
+
+template <typename T> void molecule::SetAtomValueToIndexedArray ( T *array, int element::*index, T atom::*value )
+{
+  atom *Walker = start;
+  while (Walker->next != end) {
+    Walker = Walker->next;
+    Walker->*value = array[(Walker->type->*index)];
+    //cout << Verbose(2) << *Walker << " gets " << (Walker->*value) << endl;
+  }
+};
+
 #endif /* MOLECULE_TEMPLATE_HPP_ */