Add test to the PpafmParameters class

tests/data/test_params.ini

@@ -0,0 +1,21 @@
+probeType       8                       # atom type of ProbeParticle (to choose L-J potential ),e.g. 8 for CO, 24 for Xe
+probeType   Xe                          # atom type of ProbeParticle (to choose L-J potential ),e.g. 8 for CO, 24 for Xe
+tip         'p'                         # multipole of the PP {'dz2' is the most popular now}, charge cloud is not tilting
+sigma       2.7                         # FWHM of the gaussian charge cloud {0.7 or 0.71 are standarts}
+charge      0.5                         # effective charge of probe particle [e] {for multipoles the real moment is q*sigma - dipole - or q*sigma**2 - quadrupole}
+ffModel     Morse                       # Two possibilities now: L-J > 'LJ' or Morse'potential > 'Morse'
+r0Probe     1.00 1.00 5.00              # [Å] equilibirum position of probe particle (x,y,R) components, R is bond length, x,y introduce tip asymmetry
+klat        1.5                         # Lateral harmonic spring constant [N/m] {for CO typically 0.24}
+krad       30.00                        # Radial  harmonic spring constant [N/m]
+PBC             False                   # Periodic boundary conditions ? [ True/False ]
+nPBC        2       3       4
+gridN      10      20      30           # number of grid points in x,y,z directions
+gridA       5.0  6.0  7.0               # a-vector of unit cell; recomanded format (x,y,0)
+gridB       8.0  9.0 10.0               # b-vector of unit cell; recomanded format (x,y,0)
+gridC      11.0 12.0 13.0               # c-vector of unit cell; recomanded format (0,0,z)
+scanStep    0.10    0.20    0.30
+scanMin     1.0     2.0     5.0         # start of scanning (x,y,z)
+scanMax    21.0     22.0    9.0         # end of scanning (x,y,z)
+Amplitude   8.0                         # [Å] oscilation amplitude (peak-to-peak) for conversion Fz->df
+aMorse     -2.6
+vdWDampKind   3                         # vdW damping 0:Constant, 1:R2func, 2:R4func, 3:invR4, 4:invR8

tests/test_common.py

@@ -35,3 +35,52 @@ def test_sphere_tangent_space(n=2):
             ]
         ),
     )
+
+
+def test_ppafm_parameters():
+    # First, testing the default values
+    p_default = common.PpafmParameters()
+    assert p_default.PBC == True
+    assert p_default.nPBC == [1, 1, 1]
+    assert p_default.probeType == "O"
+    assert np.isclose(p_default.charge, 0.0)
+    assert p_default.ffModel == "LJ"
+    assert np.isclose(p_default.r0Probe, [0.0, 0.0, 4.0]).all()
+    assert p_default.gridN == [-1, -1, -1]
+    assert np.isclose(p_default.klat, 0.5)
+    assert np.isclose(p_default.gridA, [20.0, 0.0, 0.0]).all()
+    assert np.isclose(p_default.gridB, [0.0, 20.0, 0.0]).all()
+    assert np.isclose(p_default.gridC, [0.0, 0.0, 20.0]).all()
+    assert np.isclose(p_default.scanStep, 0.1).all()
+    assert np.isclose(p_default.scanMin, [0.0, 0.0, 5.0]).all()
+    assert np.isclose(p_default.scanMax, [20.0, 20.0, 8.0]).all()
+    assert np.isclose(p_default.Amplitude, 1.0)
+    assert np.isclose(p_default.aMorse, -1.6)
+    assert p_default.vdWDampKind == 2
+
+    # Load the parameters from a file
+    p_ini = common.PpafmParameters.from_file("data/test_params.ini")
+    assert p_ini.PBC == False
+    assert p_ini.nPBC == [2, 3, 4]
+    assert p_ini.probeType == "Xe"
+    assert np.isclose(p_ini.charge, 0.5)
+    assert p_ini.ffModel == "Morse"
+    assert np.isclose(p_default.r0Probe, [0.0, 0.0, 4.0]).all()
+    assert np.isclose(p_ini.gridN, [10, 20, 30]).all()
+    assert np.isclose(p_ini.klat, 1.5)
+    assert np.isclose(p_ini.gridA, [5.0, 6.0, 7.0]).all()
+    assert np.isclose(p_ini.gridB, [8.0, 9.0, 10.0]).all()
+    assert np.isclose(p_ini.gridC, [11.0, 12.0, 13.0]).all()
+    assert np.isclose(p_ini.scanStep, [0.1, 0.2, 0.3]).all()
+    assert np.isclose(p_ini.scanMin, [1.0, 2.0, 5.0]).all()
+    assert np.isclose(p_ini.scanMax, [21.0, 22.0, 9.0]).all()
+    assert np.isclose(p_ini.Amplitude, 8.0)
+    assert np.isclose(p_ini.aMorse, -2.6)
+    assert p_ini.vdWDampKind == 3
+
+    # Dump the parameters to a toml file
+    p_ini.to_file("data/test_params.toml")
+
+    # Load the parameters from the toml file and compare to the original
+    p_toml = common.PpafmParameters.from_file("data/test_params.toml")
+    assert p_ini == p_toml