| [8c9cce] | 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2019 Frederik Heber
|
|---|
| 4 | #
|
|---|
| 5 | # This program is free software: you can redistribute it and/or modify
|
|---|
| 6 | # it under the terms of the GNU General Public License as published by
|
|---|
| 7 | # the Free Software Foundation, either version 3 of the License, or
|
|---|
| 8 | # (at your option) any later version.
|
|---|
| 9 | #
|
|---|
| 10 | # This program is distributed in the hope that it will be useful,
|
|---|
| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 13 | # GNU General Public License for more details.
|
|---|
| 14 | #
|
|---|
| 15 | # You should have received a copy of the GNU General Public License
|
|---|
| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
|---|
| 17 | #
|
|---|
| 18 | #
|
|---|
| 19 | # pyMoleCuilder
|
|---|
| 20 |
|
|---|
| 21 | AT_SETUP([Python scripts - getter and setter for x,v,f])
|
|---|
| 22 | AT_KEYWORDS([python getter setter])
|
|---|
| 23 | AT_DATA([pythontest.py], [[
|
|---|
| 24 | import pyMoleCuilder as mol
|
|---|
| 25 | import numpy as np
|
|---|
| 26 | mol.AtomAdd("H", "0.,0.,0.")
|
|---|
| 27 | mol.SelectionAllAtoms()
|
|---|
| 28 | mol.wait()
|
|---|
| 29 | print(mol.get_positions())
|
|---|
| 30 | a=np.zeros((1,3))
|
|---|
| 31 | a[0,0]=1.
|
|---|
| 32 | mol.set_positions(a)
|
|---|
| 33 | a[0,1]=1.
|
|---|
| 34 | mol.set_velocities(a)
|
|---|
| 35 | a[0,2]=1.
|
|---|
| 36 | mol.set_forces(a)
|
|---|
| 37 | print(mol.get_positions())
|
|---|
| 38 | print(mol.get_velocities())
|
|---|
| 39 | print(mol.get_forces())
|
|---|
| 40 | ]])
|
|---|
| 41 | AT_CHECK([../../run pythontest.py], 0, [stdout], [ignore])
|
|---|
| 42 | AT_CHECK([fgrep "[[ 1. 1. 1.]]" stdout], 0, [ignore], [ignore])
|
|---|
| 43 | AT_CLEANUP
|
|---|
