tcviewer 0.1.0

Molecular and Surface drawing program.

TCviewer

Quickly display molecules and surfaces with our TCviewer program. TCviewer is easy to use and yields beautiful figures.

Installation

Currently, the installation can be done by cloning this repository and having all necessary dependencies.

The following is for people who would like to install the repository themselves. For example, to edit and/or contribute code to the project.

First clone this repository:

git clone [e-mail]:TheoChem-VU/TCviewer.git

Then move into the new directory and install the package:

cd TCviewer
python -m pip install --upgrade build 
python -m build 
python -m pip install -e .

To get new updates, simply run:

git pull

Usage

TCviewer exports the Screen object which can be used to quickly build a scene. All the heavy work, such as setting up the camera, building and coloring meshes, will be done in the background. Please see the examples section for some simple example scripts for you to try out.

Examples

To draw a molecule, simply run:

from tcviewer import Screen
from scm import plams

molecule = 'path/to/molecule.xyz'  # molecules can be given as paths to xyz files
molecule = plams.Molecule('path/to/molecule.xyz')  # or as plams.Molecule objects
molecule.guess_bonds()
with Screen() as scr:
  scr.draw_molecule(molecule)

To load and draw the HOMO:

from yutility import orbitals
from tcviewer import Screen, materials
import pathlib

rkf_dir = pathlib.Path(__file__).parents[0]/'data'/'NH3BH3'

# load orbitals and choose an MO to draw
orbs = orbitals.Orbitals(rkf_dir/'adf.rkf')
homo = orbs.mos['HOMO']
# generate a cube file
cub = homo.generate_orbital()

with Screen() as scr:
	scr.draw_cub(cub, 0.03, material=materials.orbital_matte)