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Last change
on this file since 9bb477 was 06f141, checked in by Frederik Heber <heber@…>, 16 years ago |
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"-e <db path>" not necessary anymore.
Removed necessity of specifying path to databases (this was one check of molecuilder/test/testsuite.at which cannot be fulfilled anymore with boost::program_options)
For this to work a great number of small changes have been necessary:
class periodentafel:
- all .db files merged into const char * arrays in elements_db.cpp
- periodentafel rewritten:
- FindElement(), AskElement() and EnterElement return element * const instead of const element * (i.e. the contents of the pointer is const (the element) not the pointer itself which is very vexatious (i.e. FindElement() yields const element * which can subsequently not be used for RemoveElement(), ...)
- parsedElems is not needed anymore. Instead we operate on map elements directly
- new unittest periodentafelTest which is made friend of periodentafel to be able to access private loading functions directly
A number of unit tests had to be changed (all that create elements during setUp() which is now unnecessary)
Some of the analysis_bonds function's signatures were changed in the process:
Finally, the respective tests are removed from molecuilder/tests/testsuite.at.
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Property mode
set to
100644
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File size:
1.4 KB
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| 1 | /*
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| 2 | * analysis_bonds.hpp
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| 3 | *
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| 4 | * Created on: Nov 7, 2009
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ANALYSIS_BONDS_HPP_
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| 9 | #define ANALYSIS_BONDS_HPP_
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| 10 |
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| 11 | using namespace std;
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| 12 |
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| 13 | /*********************************************** includes ***********************************/
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| 14 |
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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| 20 | /*********************************************** defines ***********************************/
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| 21 |
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| 22 | #define HBRIDGEDISTANCE 3.5 //!< HBridge distance from PCCP Vol 10. 4802-4813
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| 23 |
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| 24 | /****************************************** forward declarations *****************************/
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| 25 |
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| 26 | class element;
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| 27 | class MoleculeListClass;
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| 28 | class molecule;
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| 29 |
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| 30 | /********************************************** declarations *******************************/
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| 31 |
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| 32 | void GetMaxMinMeanBondCount(const molecule * const mol, double &Min, double &Mean, double &Max);
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| 33 | void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max);
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| 34 |
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| 35 | int CountHydrogenBridgeBonds(MoleculeListClass * const molecules, const element * InterfaceElement);
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| 36 | int CountBondsOfTwo(MoleculeListClass * const molecules, const element * const first, const element * const second);
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| 37 | int CountBondsOfThree(MoleculeListClass * const molecules, const element * const first, const element * const second, const element * const third);
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| 38 |
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| 39 | #endif /* ANALYSIS_BONDS_HPP_ */
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