| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /**
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| 9 | * \file mainpage.dox
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| 10 | *
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| 11 | * Here, the mainpage (index.html) for the doxygen documentation resides.
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| 12 | *
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| 13 | * Created on: Oct 11, 2011
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| 14 | * Author: heber
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| 15 | */
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| 16 |
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| 17 | /*! \page Copyright notice
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| 18 | *
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| 19 | * MoleCuilder - to create and alter molecular systems
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| 20 | * Copyright (C) 2010 University Bonn. All rights reserved.
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| 21 | *
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| 22 | */
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| 23 |
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| 24 | /*! \mainpage MoleCuilder - a molecular set builder
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| 25 | *
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| 26 | * This introductory shall briefly make acquainted with the program, helping in installing and a first run.
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| 27 | *
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| 28 | * \section about About the Program
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| 29 | *
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| 30 | * MoleCuilder is a program, written entirely in C++, that enables the construction of a coordinate set for the
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| 31 | * atoms making up an molecule. It allows for both building of simple molecules by adding atom-wise giving bond
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| 32 | * angles and distances or absolute coordinates, but also using them as templates. Regions can be specified and
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| 33 | * ordered to be filled with a molecule in a certain manner. Greater conglomerations of molecules can be tesselated
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| 34 | * and recognized as a region themselves to be subsequently surrounded by other (surface solvated) molecules.
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| 35 | * In the end, MoleCuilder allows the construction of arbitrary nano structures, whether they be crystalline or
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| 36 | * amorphic in nature.
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| 37 | *
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| 38 | *
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| 39 | * \section install Installation
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| 40 | *
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| 41 | * Installation should without problems succeed as follows:
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| 42 | * -# ./configure (or: mkdir build;mkdir run;cd build; ../configure --bindir=../run)
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| 43 | * -# make
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| 44 | * -# make install
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| 45 | *
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| 46 | * Further useful commands are
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| 47 | * -# make clean uninstall: deletes .o-files and removes executable from the given binary directory\n
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| 48 | * -# make doxygen-doc: Creates these html pages out of the documented source
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| 49 | * -# make check: Runs an extensive set of unit tests and a testsuite which also gives a good overview on the set of
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| 50 | * functions.
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| 51 | *
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| 52 | * \section run Running
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| 53 | *
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| 54 | * The program can be executed by running: ./molecuilder
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| 55 | *
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| 56 | * MoleCuilder has three interfaces at your disposal:
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| 57 | * -# Textmenu: A simple interactive console-based menu, where awaits your choices and inputs in order to set atoms
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| 58 | * as you like
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| 59 | * -# CommandLineUI: Every command can also be chained up as a sequence of actions on the command line to be executed
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| 60 | * with any user interaction.
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| 61 | * -# GraphicalUI: A graphical user interface that also display the molecular structure being built and lots of other
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| 62 | * informations to ease the construction of bigger geometries.
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| 63 | *
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| 64 | * The supported output formats right now are:
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| 65 | * -# mpqc: Configuration files of the Massively Parallel Quantum Chemistry package (Sandia labs)
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| 66 | * -# pcp: Configuration files of the Parallel Car-Parrinello program (Institute for Numerical Simulation)
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| 67 | * -# tremolo: Configuration files of TREMOLO (Institute for Numerical Simulation)
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| 68 | * -# xyz: the most basic format for the 3d arrangement of atoms consisting of a list of element and 3 coordinates.
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| 69 | *
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| 70 | */
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| 71 |
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