Commit eb02c238 authored by jdurrant's avatar jdurrant

Updates to demo

parent 7f0ee824
......@@ -11,8 +11,7 @@ mol = scoria.Molecule(
# Create two new trajectories, corresponding to the shroom2
# protein and the rock1 dimer, respectively. Shroom2 is
# resid 1 to 181, and the rock1 dimer is 182 to 297.
print("Splitting trajectory into shroom2 and",)
print("rock1...")
print("Splitting trajectory into shroom2 and rock1...")
shroom2 = mol.get_molecule_from_selection(
mol.select_atoms({
"resseq": range(1, 181)
......@@ -45,10 +44,9 @@ for frame in range(0, traj_length):
# Find the indices of the atoms that come in close
# contact with atoms of the other model.
shroom2_indx, rock1_indx =
shroom2.select_close_atoms_from_different_molecules(
rock1, 3.0
)
shroom2_indx, rock1_indx = shroom2.select_close_atoms_from_different_molecules(
rock1, 3.0
)
# Update the counts
shroom2_counts[shroom2_indx] += 1
......
# 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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