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  • src/builder.cpp

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    1313 */
    1414
    15 /*! \page Copyright notice
    16  *
    17  *  MoleCuilder - to create and alter molecular systems
    18  *  Copyright (C) 2010  University Bonn. All rights reserved.
    19  *
    20  */
    21 
    22 /*! \mainpage MoleCuilder - a molecular set builder
    23  *
    24  * This introductory shall briefly make acquainted with the program, helping in installing and a first run.
    25  *
    26  * \section about About the Program
    27  *
    28  *  MoleCuilder is a program, written entirely in C++, that enables the construction of a coordinate set for the
    29  *  atoms making up an molecule. It allows for both building of simple molecules by adding atom-wise giving bond
    30  *  angles and distances or absolute coordinates, but also using them as templates. Regions can be specified and
    31  *  ordered to be filled with a molecule in a certain manner. Greater conglomerations of molecules can be tesselated
    32  *  and recognized as a region themselves to be subsequently surrounded by other (surface solvated) molecules.
    33  *  In the end, MoleCuilder allows the construction of arbitrary nano structures, whether they be crystalline or
    34  *  amorphic in nature.
    35  *
    36  *
    37  * \section install Installation
    38  *
    39  *  Installation should without problems succeed as follows:
    40  *  -# ./configure (or: mkdir build;mkdir run;cd build; ../configure --bindir=../run)
    41  *  -# make
    42  *  -# make install
    43  *
    44  *  Further useful commands are
    45  *  -# make clean uninstall: deletes .o-files and removes executable from the given binary directory\n
    46  *  -# make doxygen-doc: Creates these html pages out of the documented source
    47  *  -# make check: Runs an extensive set of unit tests and a testsuite which also gives a good overview on the set of
    48  *                 functions.
    49  *
    50  * \section run Running
    51  *
    52  *  The program can be executed by running: ./molecuilder
    53  *
    54  *  MoleCuilder has three interfaces at your disposal:
    55  *  -# Textmenu: A simple interactive console-based menu, where awaits your choices and inputs in order to set atoms
    56  *               as you like
    57  *  -# CommandLineUI: Every command can also be chained up as a sequence of actions on the command line to be executed
    58  *               with any user interaction.
    59  *  -# GraphicalUI: A graphical user interface that also display the molecular structure being built and lots of other
    60  *               informations to ease the construction of bigger geometries.
    61  *
    62  *  The supported output formats right now are:
    63  *  -# mpqc: Configuration files of the Massively Parallel Quantum Chemistry package (Sandia labs)
    64  *  -# pcp: Configuration files of the Parallel Car-Parrinello program (Institute for Numerical Simulation)
    65  *  -# tremolo: Configuration files of TREMOLO (Institute for Numerical Simulation)
    66  *  -# xyz: the most basic format for the 3d arrangement of atoms consisting of a list of element and 3 coordinates.
    67  *
    68  */
    6915
    7016// include config.h
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