Candidate_v1.6.1
ChemicalSpaceEvaluator
TremoloParser_IncreasedPrecision
|
Last change
on this file since fba720 was d760bb, checked in by Frederik Heber <heber@…>, 12 years ago |
|
REFACTOR: PowerSetGenerator now creates all orders in one go, not limited to one by one increments.
- atom_bondedparticle's MaxOrder is not a bool but an int containing the
desired final order set by CheckOrderAtSite and compared to AdaptiveOrder
to obtain its old meaning.
- UniqueFragments now contains a vector of n Graphs to place n-body fragments
in that are later combined. Also, cleaned up a lot of old functions and
merged stuff into cstor. FreeAllOrdersList() and CombineAllOrderListIntoOne()
have been adapted accordingly.
- Fragmentation::FragmentBOSSANOVA now uses fully again FragmentLowerOrdersList
which now has the above n slots to place n-body fragments in and which is
passed by ref to UniqueFragments.
- SPFragmentGenerator now always stores the current fragment, only in a specific
slot in UniqueFragment's Graphs, and it recurses if there are enough SP
levels and plces left.
- FIX: BondsPerShortestPath properly prints and informs about resetting the
path list.
- We checked extra that BondFragments come out exactly as before (same order
because of the Graph being a map naturally). The only difference is the
OrderAtSite file which now has more than 0/1 values in the second entry.
|
-
Property mode
set to
100644
|
|
File size:
871 bytes
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * fragmentation_helpers.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Oct 18, 2011
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef FRAGMENTATION_FRAGMENTATION_HELPERS_HPP_
|
|---|
| 9 | #define FRAGMENTATION_FRAGMENTATION_HELPERS_HPP_
|
|---|
| 10 |
|
|---|
| 11 |
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 | #include <deque>
|
|---|
| 17 | #include <vector>
|
|---|
| 18 |
|
|---|
| 19 | #include "types.hpp"
|
|---|
| 20 |
|
|---|
| 21 | typedef std::deque<int> KeyStack;
|
|---|
| 22 |
|
|---|
| 23 | class AtomMask_t;
|
|---|
| 24 | class Graph;
|
|---|
| 25 | class KeySet;
|
|---|
| 26 | class molecule;
|
|---|
| 27 |
|
|---|
| 28 | void PrintAtomMask(const AtomMask_t &AtomMask, int AtomCount);
|
|---|
| 29 |
|
|---|
| 30 | int CombineAllOrderListIntoOne(Graph &FragmentList, std::vector<Graph*> *&FragmentLowerOrdersList, KeyStack &RootStack, molecule *mol);
|
|---|
| 31 | void FreeAllOrdersList(std::vector<Graph*> *&FragmentLowerOrdersList, KeyStack &RootStack, molecule *mol);
|
|---|
| 32 |
|
|---|
| 33 | const std::vector<atomId_t> getGlobalIdsFromLocalIds(const molecule &mol, const std::vector<atomId_t> &atomids);
|
|---|
| 34 |
|
|---|
| 35 | #endif /* FRAGMENTATION_FRAGMENTATION_HELPERS_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
