Skip to content

Latest commit

 

History

History
129 lines (95 loc) · 4.04 KB

README.rst

File metadata and controls

129 lines (95 loc) · 4.04 KB
Raw

ABOUT

cheMVP is free, open-source software designed to make clean, simple molecule drawings suitable for publications and presentations. The program is written in C++, using the Qt library and some icons from the SVG icons project.

OUTPUT FORMATS

cheMVP can generate PDF, SVG, EPS, PS, PNG and Tiff images. The PDF, SVG and PostScript formats are recommended, as they are vector formats, which means that they are scalable and can be manipulated with software such as InkScape (free) or Adobe Illustrator (not free, but very powerful). PNG files seem to be smaller than Tiffs, so they are probably a bit better. The file type is determined by the extension used in the filename. An experimental CVP format is being developed to save the project, allowing the user to save the project's state and load it again.

BASIC USAGE

Most buttons and settings apply only to the selected items. In select mode, clicking outside of the molecule and dragging a rectangle over molecule components will select them, or clicking individual components will select/deselect them. To add a bond, click the "add bond" mode button, click the first atom and drag the mouse over the second atom to be bonded and release.

INPUT FORMATS

Many input formats are supported and are automatically detected. The only restriction is for xyz files, which currently need to have the extension .xyz and take the following format:

NumberOfAtoms
Comment Line
Atom1 X1 Y1 Z1
Atom2 X2 Y2 Z2
Atom3 X3 Y3 Z3
etc..

Note that multiple xyz sets can be present in a single xyz file. In terms of chemistry packages, the following outputs can be read, and there are no restrictions on the filenames used: the optional argument after the number of atoms is only necessary if the units are atomic units.

  • Molpro (geometry optimization)
  • GAMESS (geometry optimization)
  • NWChem (geometry optimization)
  • ORCA (single point/geometry optimization)
  • PSI3 (geometry optimization)
  • Q-Chem 3.1
  • File11 from PSI
  • ACESII/Cfour

A save/load project format for cheMVP is in development; stay tuned, folks. Be careful if you've done a funky many-jobs-in-one-input type calculation and check that the correct geometries were parsed. Sometimes it's tricky to distinguish the steps of a finite difference computation from steps of an optimization.

COMPILING

If you can't find a pre-compiled binary for your OS, then to compile from source is pretty simple.

  1. Download and install Qt5 and necessary libraries
  • On Ubuntu,: aptitude install qt5-default libjpeg-dev libpng-dev libqt5svg5-dev libtiff-dev
  1. Type ./build.py

WARRANTY

cheMVP - A molecule rendering program

Copyright Andrew C. Simmonett 2010

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see <http://www.gnu.org/licenses/>.

Please contact me with any updates/modifications you have made, so that I can incorporate them into the code.

AUTHORS

Notes for Contributors

Please run your code through clang-format before submitting a pull request so that a consistent style is kept.

LINKS

A number of valuable open-source programs have been used to create this code.

They are:

OTHER CONTRIBUTORS

  • Jesse Yates - FontFormatTuple for Label serialization
  • Jonathon Vandezande - QT5 and current package maintainer