|
Last change
on this file since ec70ec was c1b4a4, checked in by Frederik Heber <heber@…>, 16 years ago |
|
"not working parsed molecule into subgraph splitting"-BUG fixed, BugFinder branch can be closed.
- config::Load() - atoms were not in the right order for MaxOrder-test (12). Hence, the BondFragmentAdjacency could not be parsed. Now, we just take the subgraphs as the association of each atom to a molecule, i.e. we make a list and then re-link each atom to its new connected subgraph molecule, which is returned as the MoleculeListClass.
other fixes:
|
-
Property mode
set to
100644
|
|
File size:
1.5 KB
|
| Line | |
|---|
| 1 | /*
|
|---|
| 2 | * bondgraph.hpp
|
|---|
| 3 | *
|
|---|
| 4 | * Created on: Oct 29, 2009
|
|---|
| 5 | * Author: heber
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | #ifndef BONDGRAPH_HPP_
|
|---|
| 9 | #define BONDGRAPH_HPP_
|
|---|
| 10 |
|
|---|
| 11 | using namespace std;
|
|---|
| 12 |
|
|---|
| 13 | /*********************************************** includes ***********************************/
|
|---|
| 14 |
|
|---|
| 15 | // include config.h
|
|---|
| 16 | #ifdef HAVE_CONFIG_H
|
|---|
| 17 | #include <config.h>
|
|---|
| 18 | #endif
|
|---|
| 19 |
|
|---|
| 20 | #include <iostream>
|
|---|
| 21 |
|
|---|
| 22 | /****************************************** forward declarations *****************************/
|
|---|
| 23 |
|
|---|
| 24 | class molecule;
|
|---|
| 25 | class periodentafel;
|
|---|
| 26 | class MatrixContainer;
|
|---|
| 27 |
|
|---|
| 28 | /********************************************** definitions *********************************/
|
|---|
| 29 |
|
|---|
| 30 | /********************************************** declarations *******************************/
|
|---|
| 31 |
|
|---|
| 32 |
|
|---|
| 33 | class BondGraph {
|
|---|
| 34 | public:
|
|---|
| 35 | BondGraph(bool IsA);
|
|---|
| 36 | ~BondGraph();
|
|---|
| 37 | bool LoadBondLengthTable(ofstream * const out, const string &filename);
|
|---|
| 38 | bool ConstructBondGraph(ofstream * const out, molecule * const mol);
|
|---|
| 39 | double GetBondLength(int firstelement, int secondelement);
|
|---|
| 40 | double SetMaxDistanceToMaxOfCovalentRadii(ofstream * const out, const molecule * const mol);
|
|---|
| 41 |
|
|---|
| 42 | void BondLengthMatrixMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
|
|---|
| 43 | void CovalentMinMaxDistance(BondedParticle * const Walker, BondedParticle * const OtherWalker, double &MinDistance, double &MaxDistance, bool IsAngstroem);
|
|---|
| 44 |
|
|---|
| 45 | private:
|
|---|
| 46 | MatrixContainer *BondLengthMatrix;
|
|---|
| 47 | double max_distance;
|
|---|
| 48 | bool IsAngstroem;
|
|---|
| 49 | };
|
|---|
| 50 |
|
|---|
| 51 | #endif /* BONDGRAPH_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
