| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2019 Frederik Heber
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | #
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| 19 | # pyMoleCuilder
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| 20 |
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| 21 | AT_SETUP([Python scripts - getter and setter for x,v,f])
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| 22 | AT_KEYWORDS([python getter setter])
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| 23 | AT_DATA([pythontest.py], [[
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| 24 | import pyMoleCuilder as mol
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| 25 | import numpy as np
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| 26 | mol.AtomAdd("H", "0.,0.,0.")
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| 27 | mol.SelectionAllAtoms()
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| 28 | mol.wait()
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| 29 | print(mol.get_positions())
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| 30 | a=np.zeros((1,3))
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| 31 | a[0,0]=1.
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| 32 | mol.set_positions(a)
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| 33 | a[0,1]=1.
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| 34 | mol.set_velocities(a)
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| 35 | a[0,2]=1.
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| 36 | mol.set_forces(a)
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| 37 | print(mol.get_positions())
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| 38 | print(mol.get_velocities())
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| 39 | print(mol.get_forces())
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| 40 | ]])
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| 41 | AT_CHECK([../../run pythontest.py], 0, [stdout], [ignore])
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| 42 | AT_CHECK([fgrep "[[ 1. 1. 1.]]" stdout], 0, [ignore], [ignore])
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| 43 | AT_CLEANUP
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