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Last change
on this file since c20eac was 06f141, checked in by Frederik Heber <heber@…>, 15 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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File size:
322 bytes
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| 1 | /*
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| 2 | * elements_db.hpp
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| 3 | *
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| 4 | * Created on: 17.05.2010
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ELEMENTS_DB_HPP_
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| 9 | #define ELEMENTS_DB_HPP_
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| 10 |
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| 11 | extern const char *elementsDB;
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| 12 | extern const char *HbonddistanceDB;
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| 13 | extern const char *HbondangleDB;
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| 14 | extern const char *orbitalsDB;
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| 15 | extern const char *valenceDB;
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| 16 |
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| 17 | #endif /* ELEMENTS_DB_HPP_ */
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