Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
|
Last change
on this file since 9b32071 was caece4, checked in by Frederik Heber <heber@…>, 11 years ago |
|
Enhanced documentation significantly.
- went through all of the constructs and updated each.
- enhanced documentation ofr Fragmentation::FragmentMolecule().
|
-
Property mode
set to
100644
|
|
File size:
1.4 KB
|
| Rev | Line | |
|---|
| [19bc74] | 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 launch.dox
|
|---|
| 10 | *
|
|---|
| 11 | * Created on: Oct 28, 2011
|
|---|
| 12 | * Author: heber
|
|---|
| 13 | */
|
|---|
| 14 |
|
|---|
| [750cff] | 15 | /**
|
|---|
| 16 | * \page launch Running the code
|
|---|
| 17 | *
|
|---|
| 18 | * Before you have done
|
|---|
| 19 | * \code
|
|---|
| 20 | * make install
|
|---|
| 21 | * \endcode
|
|---|
| 22 | * The executables are in the \b src folder of your build directory. There are
|
|---|
| 23 | * two variants:
|
|---|
| 24 | * - molecuilder (contains command line and text interface)
|
|---|
| 25 | * - molecuildergui (contains graphical user interface)
|
|---|
| [caece4] | 26 | * There is one more variant, a python module, residing in the libs folder:
|
|---|
| 27 | * - pyMoleCuilder
|
|---|
| [19bc74] | 28 | *
|
|---|
| [750cff] | 29 | * The programs can be executed by running:
|
|---|
| 30 | * - Text menu: Launching molecuilder with no options always gives the text menu.
|
|---|
| 31 | * \code ./molecuilder \endcode
|
|---|
| 32 | * - Command line menu: Depends on what you want, but an exemplary call is
|
|---|
| 33 | * \code ./molecuilder -i test.xyz -o tremolo xyz -v 3 --add-atom H --position "0,0,0"\endcode
|
|---|
| 34 | * - Graphical menu
|
|---|
| 35 | * \code ./molecuildergui \endcode
|
|---|
| [caece4] | 36 | * - Python interface
|
|---|
| 37 | * \code PYTHONPATH="<installpath>/libs" /usr/bin/python \endcode
|
|---|
| 38 | * Then try,
|
|---|
| 39 | * \code
|
|---|
| 40 | * import pyMoleCuilder as mol
|
|---|
| 41 | * help(mol)
|
|---|
| 42 | * \endcode
|
|---|
| [19bc74] | 43 | *
|
|---|
| [750cff] | 44 | * The user interface are explained in greater detail in \ref userinterfaces.
|
|---|
| [19bc74] | 45 | *
|
|---|
| 46 | *
|
|---|
| [caece4] | 47 | * \date 2014-03-10
|
|---|
| [19bc74] | 48 | *
|
|---|
| 49 | */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
