Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
stable
|
Last change
on this file since d661b2 was 936a02, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Creating data dir for bondtables, databases, and molecules.
- Moved .db files from src/Element to data/databases.
- Added bondtable.dat from VSpeShape (kudos Christian Neuen) to data/bondtables
as an initial bond table from geometry optimization of bielemental systems.
- Added some abitrary molecules to data/molecules.
- Added src/documentation/data.dox to explain purpose of the folder.
|
-
Property mode
set to
100644
|
|
File size:
1.7 KB
|
| Rev | Line | |
|---|
| [936a02] | 1 | /*
|
|---|
| 2 | * Project: MoleCuilder
|
|---|
| 3 | * Description: creates and alters molecular systems
|
|---|
| 4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
|
|---|
| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
|
|---|
| 6 | */
|
|---|
| 7 |
|
|---|
| 8 | /**
|
|---|
| 9 | * \file data.dox
|
|---|
| 10 | *
|
|---|
| 11 | * Herein, we explain what the point of the data subfolder is.
|
|---|
| 12 | *
|
|---|
| 13 | * Created on: Nov 10, 2011
|
|---|
| 14 | * Author: heber
|
|---|
| 15 | */
|
|---|
| 16 |
|
|---|
| 17 | /**
|
|---|
| 18 | * \page data Purpose of the data subfolder
|
|---|
| 19 | *
|
|---|
| 20 | * \section data-bondtables Bond tables
|
|---|
| 21 | *
|
|---|
| 22 | * In ./data/bondtables matrix-like files are contained that give bond
|
|---|
| 23 | * information per element pair. "-1" specifies unknown bond length. This
|
|---|
| 24 | * is used by the class \ref bondgraph to more accurately
|
|---|
| 25 | * create the bonding structure of a molecular system. The formula is that
|
|---|
| 26 | * the distance between two atoms must match the one in the table plus or
|
|---|
| 27 | * minus a certain threshold (BondGraph::BondThreshold).
|
|---|
| 28 | *
|
|---|
| 29 | * \section data-databases Element databases
|
|---|
| 30 | *
|
|---|
| 31 | * In \b ./data/databases element databases are stored with standard information
|
|---|
| 32 | * from the period table but also certain specific information such as color or
|
|---|
| 33 | * valency. These can be parsed by the class function periodentafel::LoadPeriodentafel().
|
|---|
| 34 | *
|
|---|
| 35 | * \section data-molecules Molecules
|
|---|
| 36 | *
|
|---|
| 37 | * In \b ./data/molecules some molecules are stored in \a PDB format. The intent
|
|---|
| 38 | * is that these are the building stone of a library to come from which molecules
|
|---|
| 39 | * necessary for the building of systems can be chosen.
|
|---|
| 40 | *
|
|---|
| 41 | * If new molecules are added, please specify the source of the file, either in
|
|---|
| 42 | * the commit message or (even better) in the comment section of the file. Please
|
|---|
| 43 | * also use a format which stores both coordination and bonds (such as .pdb).
|
|---|
| 44 | *
|
|---|
| 45 | *
|
|---|
| 46 | * \date 2011-11-10
|
|---|
| 47 | *
|
|---|
| 48 | */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
