#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2019 Frederik Heber
#
#    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/>.
#
#
# pyMoleCuilder

AT_SETUP([Python scripts - getter and setter for x,v,f])
AT_KEYWORDS([python getter setter])
AT_DATA([pythontest.py], [[
import pyMoleCuilder as mol
import numpy as np
mol.AtomAdd("H", "0.,0.,0.")
mol.SelectionAllAtoms()
mol.wait()
print(mol.get_positions())
a=np.zeros((1,3))
a[0,0]=1.
mol.set_positions(a)
a[0,1]=1.
mol.set_velocities(a)
a[0,2]=1.
mol.set_forces(a)
print(mol.get_positions())
print(mol.get_velocities())
print(mol.get_forces())
]])
AT_CHECK([../../run pythontest.py], 0, [stdout], [ignore])
AT_CHECK([fgrep "[[ 1.  1.  1.]]" stdout], 0, [ignore], [ignore])
AT_CLEANUP