source: molecuilder/src/bondgraph.hpp@ e9f2e1

SingletonTicket62
Last change on this file since e9f2e1 was 543ce4, checked in by Frederik Heber <heber@…>, 16 years ago

Huge change from ofstream * (const) out --> Log().

  • first shift was done via regular expressions
  • then via error messages from the code
  • note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
  • make check runs fine
  • MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 1.4 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
11using 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
24class molecule;
25class periodentafel;
26class MatrixContainer;
27
28/********************************************** definitions *********************************/
29
30/********************************************** declarations *******************************/
31
32
33class BondGraph {
34public:
35 BondGraph(bool IsA);
36 ~BondGraph();
37 bool LoadBondLengthTable(const string &filename);
38 bool ConstructBondGraph(molecule * const mol);
39 double GetBondLength(int firstelement, int secondelement);
40 double SetMaxDistanceToMaxOfCovalentRadii(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
45private:
46 MatrixContainer *BondLengthMatrix;
47 double max_distance;
48 bool IsAngstroem;
49};
50
51#endif /* BONDGRAPH_HPP_ */
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