Changes in src/builder.cpp [f4d063:750cff]
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src/builder.cpp
rf4d063 r750cff 13 13 */ 14 14 15 /*! \page Copyright notice16 *17 * MoleCuilder - to create and alter molecular systems18 * Copyright (C) 2010 University Bonn. All rights reserved.19 *20 */21 22 /*! \mainpage MoleCuilder - a molecular set builder23 *24 * This introductory shall briefly make acquainted with the program, helping in installing and a first run.25 *26 * \section about About the Program27 *28 * MoleCuilder is a program, written entirely in C++, that enables the construction of a coordinate set for the29 * atoms making up an molecule. It allows for both building of simple molecules by adding atom-wise giving bond30 * angles and distances or absolute coordinates, but also using them as templates. Regions can be specified and31 * ordered to be filled with a molecule in a certain manner. Greater conglomerations of molecules can be tesselated32 * 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 or34 * amorphic in nature.35 *36 *37 * \section install Installation38 *39 * Installation should without problems succeed as follows:40 * -# ./configure (or: mkdir build;mkdir run;cd build; ../configure --bindir=../run)41 * -# make42 * -# make install43 *44 * Further useful commands are45 * -# make clean uninstall: deletes .o-files and removes executable from the given binary directory\n46 * -# make doxygen-doc: Creates these html pages out of the documented source47 * -# make check: Runs an extensive set of unit tests and a testsuite which also gives a good overview on the set of48 * functions.49 *50 * \section run Running51 *52 * The program can be executed by running: ./molecuilder53 *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 atoms56 * as you like57 * -# CommandLineUI: Every command can also be chained up as a sequence of actions on the command line to be executed58 * with any user interaction.59 * -# GraphicalUI: A graphical user interface that also display the molecular structure being built and lots of other60 * 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 */69 15 70 16 // include config.h
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