source: src/elements_db.hpp@ ba9f5b

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Last change on this file since ba9f5b was 4eb4fe, checked in by Frederik Heber <heber@…>, 15 years ago

"-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.
  • Property mode set to 100644
File size: 322 bytes
Line 
1/*
2 * elements_db.hpp
3 *
4 * Created on: 17.05.2010
5 * Author: heber
6 */
7
8#ifndef ELEMENTS_DB_HPP_
9#define ELEMENTS_DB_HPP_
10
11extern const char *elementsDB;
12extern const char *HbonddistanceDB;
13extern const char *HbondangleDB;
14extern const char *orbitalsDB;
15extern const char *valenceDB;
16
17#endif /* ELEMENTS_DB_HPP_ */
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