Commit b8ab4bf8 authored by Patrick Ropp's avatar Patrick Ropp

Merge branch 'fix_demo' into 'master'

Updated demo.

See merge request !20
parents 7a9eaaaa f2e5015a
......@@ -12,14 +12,22 @@
# See the License for the specific language governing permissions and
# limitations under the License.
import scoria
import sys
import os
import numpy as np
# Load in a DCD/PSF trajectory.
sys.path.insert(0, os.path.abspath("../"))
if os.path.exists("../scoria"):
import scoria
else:
import scoria_mda as scoria
# Load in a PDB trajectory.
print("Loading Molecule...")
mol = scoria.Molecule(
"../scoria/sample-files/test_sim.psf",
"../scoria/sample-files/test_sim.dcd"
"../" +
("scoria" if os.path.exists("../scoria") else "scoria_mda") +
"/sample-files/test_sim.pdb"
)
# Create two new trajectories, corresponding to the shroom2
......
# This bash script works in Linux and macOS, assuming the python executable is
# in the path. It creates a symbolic link to the scoria directory from this
# one.
# A very similar command should work in Windows. Just copy the scoria directory to
# this one before running.
# Make the symbolic link (Linux and macOS).
ln -s ../scoria ./
# Run footprint.py using the python executable, which should be in the path.
python footprint.py
\ No newline at end of file
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