def test_volume_slice(self): self.style.method = DRAW_VOLUME_SLICE self.assertEqual(self.style.method, DRAW_VOLUME_SLICE) self.assertEqual(self.style.get_parameters(), {'slice': 0.5, 'volume_id': 0, 'axis': 0, 'quality': 2}) self.assertEqual(_molrep.get_style(self.molid, 0), 'VolumeSlice') self.style.set_parameters(slice=1.2) self.assertEqual(self.style.method, DRAW_VOLUME_SLICE) self.assertEqual(self.style.get_parameters(), {'slice': 1.2, 'volume_id': 0, 'axis': 0, 'quality': 2}) self.assertEqual(_molrep.get_style(self.molid, 0), 'VolumeSlice 1.2 0 0 2') self.style.set_parameters(volume_id=3.) self.assertEqual(self.style.method, DRAW_VOLUME_SLICE) self.assertEqual(self.style.get_parameters(), {'slice': 1.2, 'volume_id': 3, 'axis': 0, 'quality': 2}) self.assertEqual(_molrep.get_style(self.molid, 0), 'VolumeSlice 1.2 3.0 0.0 2.0') self.style.set_parameters(axis=2.) self.assertEqual(self.style.method, DRAW_VOLUME_SLICE) self.assertEqual(self.style.get_parameters(), {'slice': 1.2, 'volume_id': 3, 'axis': 2, 'quality': 2}) self.assertEqual(_molrep.get_style(self.molid, 0), 'VolumeSlice 1.2 3.0 2.0 2.0') self.style.set_parameters(quality=5.) self.assertEqual(self.style.method, DRAW_VOLUME_SLICE) self.assertEqual(self.style.get_parameters(), {'slice': 1.2, 'volume_id': 3, 'axis': 2, 'quality': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'VolumeSlice 1.2 3.0 2.0 5.0')
def test_quicksurf(self): self.style.method = DRAW_QUICKSURF self.assertEqual(self.style.method, DRAW_QUICKSURF) self.assertEqual(self.style.get_parameters(), {'sphere_scale': 1, 'density_isovalue': 0.5, 'grid_spacing': 1, 'resolution': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'QuickSurf') self.style.set_parameters(density_isovalue=0.7) self.assertEqual(self.style.method, DRAW_QUICKSURF) self.assertEqual(self.style.get_parameters(), {'sphere_scale': 1, 'density_isovalue': 0.7, 'grid_spacing': 1, 'resolution': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'QuickSurf 1.0 0.7 1.0 0') self.style.set_parameters(sphere_scale=1.3) self.assertEqual(self.style.method, DRAW_QUICKSURF) self.assertEqual(self.style.get_parameters(), {'sphere_scale': 1.3, 'density_isovalue': 0.7, 'grid_spacing': 1, 'resolution': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'QuickSurf 1.3 0.7 1.0 0.0') self.style.set_parameters(grid_spacing=1.6) self.assertEqual(self.style.method, DRAW_QUICKSURF) self.assertEqual(self.style.get_parameters(), {'sphere_scale': 1.3, 'density_isovalue': 0.7, 'grid_spacing': 1.6, 'resolution': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'QuickSurf 1.3 0.7 1.6 0.0') self.style.set_parameters(resolution=2.3) self.assertEqual(self.style.method, DRAW_QUICKSURF) self.assertEqual(self.style.get_parameters(), {'sphere_scale': 1.3, 'density_isovalue': 0.7, 'grid_spacing': 1.6, 'resolution': 2.3}) self.assertEqual(_molrep.get_style(self.molid, 0), 'QuickSurf 1.3 0.7 1.6 2.3')
def test_new_cartoon(self): self.style.method = DRAW_NEW_CARTOON self.assertEqual(self.style.method, DRAW_NEW_CARTOON) self.assertEqual(self.style.get_parameters(), {'thickness': 0.3, 'resolution': 10, 'width': 4.5, 'spline': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewCartoon') self.style.set_parameters(width=5.) self.assertEqual(self.style.method, DRAW_NEW_CARTOON) self.assertEqual(self.style.get_parameters(), {'thickness': 0.3, 'resolution': 10, 'width': 5, 'spline': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewCartoon 0.3 10 5.0 0') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_NEW_CARTOON) self.assertEqual(self.style.get_parameters(), {'thickness': 0.3, 'resolution': 20, 'width': 5, 'spline': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewCartoon 0.3 20.0 5.0 0.0') self.style.set_parameters(spline=1) self.assertEqual(self.style.method, DRAW_NEW_CARTOON) self.assertEqual(self.style.get_parameters(), {'thickness': 0.3, 'resolution': 20, 'width': 5, 'spline': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewCartoon 0.3 20.0 5.0 1') self.style.set_parameters(thickness=0.7) self.assertEqual(self.style.method, DRAW_NEW_CARTOON) self.assertEqual(self.style.get_parameters(), {'thickness': 0.7, 'resolution': 20, 'width': 5, 'spline': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewCartoon 0.7 20.0 5.0 1.0')
def test_new_ribbons(self): self.style.method = DRAW_NEW_RIBBONS self.assertEqual(self.style.method, DRAW_NEW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'thickness': 0.3, 'resolution': 10, 'width': 3, 'spline': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewRibbons') self.style.set_parameters(width=5.) self.assertEqual(self.style.method, DRAW_NEW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'thickness': 0.3, 'resolution': 10, 'width': 5, 'spline': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewRibbons 0.3 10 5.0 0') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_NEW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'thickness': 0.3, 'resolution': 20, 'width': 5, 'spline': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewRibbons 0.3 20.0 5.0 0.0') self.style.set_parameters(spline=1) self.assertEqual(self.style.method, DRAW_NEW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'thickness': 0.3, 'resolution': 20, 'width': 5, 'spline': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewRibbons 0.3 20.0 5.0 1') self.style.set_parameters(thickness=0.7) self.assertEqual(self.style.method, DRAW_NEW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'thickness': 0.7, 'resolution': 20, 'width': 5, 'spline': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'NewRibbons 0.7 20.0 5.0 1.0')
def test_cpk(self): self.style.method = DRAW_CPK self.assertEqual(self.style.method, DRAW_CPK) self.assertEqual(self.style.get_parameters(), {'size': 1, 'bond_radius': 0.3, 'resolution': 12, 'bond_resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'CPK') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_CPK) self.assertEqual(self.style.get_parameters(), {'size': 3, 'bond_radius': 0.3, 'resolution': 12, 'bond_resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'CPK 3.0 0.3 12 10') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_CPK) self.assertEqual(self.style.get_parameters(), {'size': 3, 'bond_radius': 0.3, 'resolution': 20, 'bond_resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'CPK 3.0 0.3 20.0 10.0') self.style.set_parameters(bond_radius=0.7) self.assertEqual(self.style.method, DRAW_CPK) self.assertEqual(self.style.get_parameters(), {'size': 3, 'bond_radius': 0.7, 'resolution': 20, 'bond_resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'CPK 3.0 0.7 20.0 10.0') self.style.set_parameters(bond_resolution=30.) self.assertEqual(self.style.method, DRAW_CPK) self.assertEqual(self.style.get_parameters(), {'size': 3, 'bond_radius': 0.7, 'resolution': 20, 'bond_resolution': 30}) self.assertEqual(_molrep.get_style(self.molid, 0), 'CPK 3.0 0.7 20.0 30.0')
def test_msms(self): self.style.method = DRAW_MSMS self.assertEqual(self.style.method, DRAW_MSMS) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1.5, 'density': 1.5, 'atoms': 0, 'method': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'MSMS') self.style.set_parameters(density=1.7) self.assertEqual(self.style.method, DRAW_MSMS) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1.5, 'density': 1.7, 'atoms': 0, 'method': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'MSMS 1.5 1.7 0 0') self.style.set_parameters(probe_radius=1.2) self.assertEqual(self.style.method, DRAW_MSMS) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1.2, 'density': 1.7, 'atoms': 0, 'method': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'MSMS 1.2 1.7 0.0 0.0') self.style.set_parameters(atoms=1.) self.assertEqual(self.style.method, DRAW_MSMS) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1.2, 'density': 1.7, 'atoms': 1, 'method': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'MSMS 1.2 1.7 1.0 0.0') self.style.set_parameters(method=2.) self.assertEqual(self.style.method, DRAW_MSMS) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1.2, 'density': 1.7, 'atoms': 1, 'method': 2}) self.assertEqual(_molrep.get_style(self.molid, 0), 'MSMS 1.2 1.7 1.0 2.0')
def test_lines(self): self.style.method = DRAW_LINES self.assertEqual(self.style.method, DRAW_LINES) self.assertEqual(self.style.get_parameters(), {'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Lines') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_LINES) self.assertEqual(self.style.get_parameters(), {'size': 3}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Lines 3.0')
def test_polyhedra(self): self.style.method = DRAW_POLYHEDRA self.assertEqual(self.style.method, DRAW_POLYHEDRA) self.assertEqual(self.style.get_parameters(), {'cutoff': 3.}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Polyhedra') self.style.set_parameters(cutoff=5.) self.assertEqual(self.style.method, DRAW_POLYHEDRA) self.assertEqual(self.style.get_parameters(), {'cutoff': 5.}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Polyhedra 5.0')
def test_points(self): self.style.method = DRAW_POINTS self.assertEqual(self.style.method, DRAW_POINTS) self.assertEqual(self.style.get_parameters(), {'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Points') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_POINTS) self.assertEqual(self.style.get_parameters(), {'size': 3}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Points 3.0')
def test_paper_chain(self): self.style.method = DRAW_PAPER_CHAIN self.assertEqual(self.style.method, DRAW_PAPER_CHAIN) self.assertEqual(self.style.get_parameters(), {'height': 1, 'max_ring_size': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'PaperChain') self.style.set_parameters(height=3.) self.assertEqual(self.style.method, DRAW_PAPER_CHAIN) self.assertEqual(self.style.get_parameters(), {'height': 3, 'max_ring_size': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'PaperChain 3.0 10') self.style.set_parameters(max_ring_size=12.) self.assertEqual(self.style.method, DRAW_PAPER_CHAIN) self.assertEqual(self.style.get_parameters(), {'height': 3, 'max_ring_size': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'PaperChain 3.0 12.0')
def test_beads(self): self.style.method = DRAW_BEADS self.assertEqual(self.style.method, DRAW_BEADS) self.assertEqual(self.style.get_parameters(), {'size': 1, 'resolution': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Beads') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_BEADS) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Beads 3.0 12') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_BEADS) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 20}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Beads 3.0 20.0')
def test_dotted(self): self.style.method = DRAW_DOTTED self.assertEqual(self.style.method, DRAW_DOTTED) self.assertEqual(self.style.get_parameters(), {'size': 1, 'resolution': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Dotted') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_DOTTED) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Dotted 3.0 12') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_DOTTED) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 20}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Dotted 3.0 20.0')
def test_tube(self): self.style.method = DRAW_TUBE self.assertEqual(self.style.method, DRAW_TUBE) self.assertEqual(self.style.get_parameters(), {'size': 0.3, 'resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Tube') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_TUBE) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Tube 3.0 10') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_TUBE) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 20}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Tube 3.0 20.0')
def test_vdw(self): self.style.method = DRAW_VDW self.assertEqual(self.style.method, DRAW_VDW) self.assertEqual(self.style.get_parameters(), {'size': 1, 'resolution': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'VDW') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_VDW) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'VDW 3.0 12') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_VDW) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 20}) self.assertEqual(_molrep.get_style(self.molid, 0), 'VDW 3.0 20.0')
def test_surf(self): self.style.method = DRAW_SURF self.assertEqual(self.style.method, DRAW_SURF) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1.4, 'method': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Surf') self.style.set_parameters(probe_radius=1.2) self.assertEqual(self.style.method, DRAW_SURF) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1.2, 'method': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Surf 1.2 0') self.style.set_parameters(method=2.) self.assertEqual(self.style.method, DRAW_SURF) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1.2, 'method': 2}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Surf 1.2 2.0')
def test_method(self): style = Style(self.rep) self.assertEqual(style.method, DRAW_LINES) style.method = DRAW_POINTS self.assertEqual(style.method, DRAW_POINTS) self.assertEqual(_molrep.get_style(self.molid, 0), 'Points')
def test_twister(self): self.style.method = DRAW_TWISTER self.assertEqual(self.style.method, DRAW_TWISTER) self.assertEqual(self.style.get_parameters(), {'start': 1, 'hide_shared_links': 0, 'steps': 10, 'width': 0.3, 'height': 0.05, 'max_ring_size': 10, 'linking_distance': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Twister') self.style.set_parameters(width=0.5) self.assertEqual(self.style.method, DRAW_TWISTER) self.assertEqual(self.style.get_parameters(), {'start': 1, 'hide_shared_links': 0, 'steps': 10, 'width': 0.5, 'height': 0.05, 'max_ring_size': 10, 'linking_distance': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Twister 1 0 10 0.5 0.05 10 5') self.style.set_parameters(height=0.1) self.assertEqual(self.style.method, DRAW_TWISTER) self.assertEqual(self.style.get_parameters(), {'start': 1, 'hide_shared_links': 0, 'steps': 10, 'width': 0.5, 'height': 0.1, 'max_ring_size': 10, 'linking_distance': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Twister 1.0 0.0 10.0 0.5 0.1 10.0 5.0') self.style.set_parameters(start=0.) self.assertEqual(self.style.method, DRAW_TWISTER) self.assertEqual(self.style.get_parameters(), {'start': 0, 'hide_shared_links': 0, 'steps': 10, 'width': 0.5, 'height': 0.1, 'max_ring_size': 10, 'linking_distance': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Twister 0.0 0.0 10.0 0.5 0.1 10.0 5.0') self.style.set_parameters(hide_shared_links=1.) self.assertEqual(self.style.method, DRAW_TWISTER) self.assertEqual(self.style.get_parameters(), {'start': 0, 'hide_shared_links': 1, 'steps': 10, 'width': 0.5, 'height': 0.1, 'max_ring_size': 10, 'linking_distance': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Twister 0.0 1.0 10.0 0.5 0.1 10.0 5.0') self.style.set_parameters(steps=12.) self.assertEqual(self.style.method, DRAW_TWISTER) self.assertEqual(self.style.get_parameters(), {'start': 0, 'hide_shared_links': 1, 'steps': 12, 'width': 0.5, 'height': 0.1, 'max_ring_size': 10, 'linking_distance': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Twister 0.0 1.0 12.0 0.5 0.1 10.0 5.0') self.style.set_parameters(max_ring_size=17.) self.assertEqual(self.style.method, DRAW_TWISTER) self.assertEqual(self.style.get_parameters(), {'start': 0, 'hide_shared_links': 1, 'steps': 12, 'width': 0.5, 'height': 0.1, 'max_ring_size': 17, 'linking_distance': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Twister 0.0 1.0 12.0 0.5 0.1 17.0 5.0') self.style.set_parameters(linking_distance=7.) self.assertEqual(self.style.method, DRAW_TWISTER) self.assertEqual(self.style.get_parameters(), {'start': 0, 'hide_shared_links': 1, 'steps': 12, 'width': 0.5, 'height': 0.1, 'max_ring_size': 17, 'linking_distance': 7}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Twister 0.0 1.0 12.0 0.5 0.1 17.0 7.0')
def test_licorice(self): self.style.method = DRAW_LICORICE self.assertEqual(self.style.method, DRAW_LICORICE) self.assertEqual(self.style.get_parameters(), {'size': 0.3, 'resolution': 10, 'bond_resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Licorice') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_LICORICE) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 10, 'bond_resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Licorice 3.0 10 10') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_LICORICE) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 20, 'bond_resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Licorice 3.0 20.0 10.0') self.style.set_parameters(bond_resolution=30.) self.assertEqual(self.style.method, DRAW_LICORICE) self.assertEqual(self.style.get_parameters(), {'size': 3, 'resolution': 20, 'bond_resolution': 30}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Licorice 3.0 20.0 30.0')
def test_hbonds(self): self.style.method = DRAW_HBONDS self.assertEqual(self.style.method, DRAW_HBONDS) self.assertEqual(self.style.get_parameters(), {'cutoff': 3, 'angle_cutoff': 20, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'HBonds') self.style.set_parameters(cutoff=3.5) self.assertEqual(self.style.method, DRAW_HBONDS) self.assertEqual(self.style.get_parameters(), {'cutoff': 3.5, 'angle_cutoff': 20, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'HBonds 3.5 20.0 1.0') self.style.set_parameters(angle_cutoff=30.) self.assertEqual(self.style.method, DRAW_HBONDS) self.assertEqual(self.style.get_parameters(), {'cutoff': 3.5, 'angle_cutoff': 30, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'HBonds 3.5 30.0 1.0') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_HBONDS) self.assertEqual(self.style.get_parameters(), {'cutoff': 3.5, 'angle_cutoff': 30, 'size': 3}) self.assertEqual(_molrep.get_style(self.molid, 0), 'HBonds 3.5 30.0 3.0')
def test_solvent(self): self.style.method = DRAW_SOLVENT self.assertEqual(self.style.method, DRAW_SOLVENT) self.assertEqual(self.style.get_parameters(), {'probe_radius': 0, 'detail': 7, 'method': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Solvent') self.style.set_parameters(detail=3.) self.assertEqual(self.style.method, DRAW_SOLVENT) self.assertEqual(self.style.get_parameters(), {'probe_radius': 0, 'detail': 3, 'method': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Solvent 0 3.0 1') self.style.set_parameters(probe_radius=1.) self.assertEqual(self.style.method, DRAW_SOLVENT) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1, 'detail': 3, 'method': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Solvent 1.0 3.0 1.0') self.style.set_parameters(method=0.) self.assertEqual(self.style.method, DRAW_SOLVENT) self.assertEqual(self.style.get_parameters(), {'probe_radius': 1, 'detail': 3, 'method': 0}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Solvent 1.0 3.0 0.0')
def test_ribbons(self): self.style.method = DRAW_RIBBONS self.assertEqual(self.style.method, DRAW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'margin_size': 0.3, 'resolution': 10, 'size': 2}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Ribbons') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'margin_size': 0.3, 'resolution': 10, 'size': 3}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Ribbons 0.3 10 3.0') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'margin_size': 0.3, 'resolution': 20, 'size': 3}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Ribbons 0.3 20.0 3.0') self.style.set_parameters(margin_size=0.7) self.assertEqual(self.style.method, DRAW_RIBBONS) self.assertEqual(self.style.get_parameters(), {'margin_size': 0.7, 'resolution': 20, 'size': 3}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Ribbons 0.7 20.0 3.0')
def test_cartoon(self): self.style.method = DRAW_CARTOON self.assertEqual(self.style.method, DRAW_CARTOON) self.assertEqual(self.style.get_parameters(), {'helix_size': 2.1, 'resolution': 12, 'sheet_size': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Cartoon') self.style.set_parameters(helix_size=3.) self.assertEqual(self.style.method, DRAW_CARTOON) self.assertEqual(self.style.get_parameters(), {'helix_size': 3, 'resolution': 12, 'sheet_size': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Cartoon 3.0 12 5.0') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_CARTOON) self.assertEqual(self.style.get_parameters(), {'helix_size': 3, 'resolution': 20, 'sheet_size': 5}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Cartoon 3.0 20.0 5.0') self.style.set_parameters(sheet_size=0.7) self.assertEqual(self.style.method, DRAW_CARTOON) self.assertEqual(self.style.get_parameters(), {'helix_size': 3, 'resolution': 20, 'sheet_size': 0.7}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Cartoon 3.0 20.0 0.7')
def test_dynamic_bonds(self): self.style.method = DRAW_DYNAMIC_BONDS self.assertEqual(self.style.method, DRAW_DYNAMIC_BONDS) self.assertEqual(self.style.get_parameters(), {'cutoff': 3, 'size': 0.3, 'resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'DynamicBonds') self.style.set_parameters(size=2.) self.assertEqual(self.style.method, DRAW_DYNAMIC_BONDS) self.assertEqual(self.style.get_parameters(), {'cutoff': 3, 'size': 2, 'resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'DynamicBonds 3.0 2.0 10') self.style.set_parameters(cutoff=7.) self.assertEqual(self.style.method, DRAW_DYNAMIC_BONDS) self.assertEqual(self.style.get_parameters(), {'cutoff': 7, 'size': 2, 'resolution': 10}) self.assertEqual(_molrep.get_style(self.molid, 0), 'DynamicBonds 7.0 2.0 10.0') self.style.set_parameters(resolution=20.) self.assertEqual(self.style.method, DRAW_DYNAMIC_BONDS) self.assertEqual(self.style.get_parameters(), {'cutoff': 7, 'size': 2, 'resolution': 20}) self.assertEqual(_molrep.get_style(self.molid, 0), 'DynamicBonds 7.0 2.0 20.0')
def test_isosurface(self): self.style.method = DRAW_ISOSURFACE self.assertEqual(self.style.method, DRAW_ISOSURFACE) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.5, 'volume_id': 0, 'display': 2, 'method': 2, 'step': 1, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Isosurface') self.style.set_parameters(isovalue=0.7) self.assertEqual(self.style.method, DRAW_ISOSURFACE) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.7, 'volume_id': 0, 'display': 2, 'method': 2, 'step': 1, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Isosurface 0.7 0 2 2 1 1') self.style.set_parameters(volume_id=7.) self.assertEqual(self.style.method, DRAW_ISOSURFACE) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.7, 'volume_id': 7, 'display': 2, 'method': 2, 'step': 1, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Isosurface 0.7 7.0 2.0 2.0 1.0 1.0') self.style.set_parameters(display=1.) self.assertEqual(self.style.method, DRAW_ISOSURFACE) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.7, 'volume_id': 7, 'display': 1, 'method': 2, 'step': 1, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Isosurface 0.7 7.0 1.0 2.0 1.0 1.0') self.style.set_parameters(method=4.) self.assertEqual(self.style.method, DRAW_ISOSURFACE) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.7, 'volume_id': 7, 'display': 1, 'method': 4, 'step': 1, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Isosurface 0.7 7.0 1.0 4.0 1.0 1.0') self.style.set_parameters(step=6.) self.assertEqual(self.style.method, DRAW_ISOSURFACE) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.7, 'volume_id': 7, 'display': 1, 'method': 4, 'step': 6, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Isosurface 0.7 7.0 1.0 4.0 6.0 1.0') self.style.set_parameters(size=12.) self.assertEqual(self.style.method, DRAW_ISOSURFACE) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.7, 'volume_id': 7, 'display': 1, 'method': 4, 'step': 6, 'size': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Isosurface 0.7 7.0 1.0 4.0 6.0 12.0')
def test_field_lines(self): self.style.method = DRAW_FIELD_LINES self.assertEqual(self.style.method, DRAW_FIELD_LINES) self.assertEqual(self.style.get_parameters(), {'volume_id': 0, 'gradient': 1.8, 'min_length': 10, 'max_length': 50, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'FieldLines') self.style.set_parameters(gradient=0.7) self.assertEqual(self.style.method, DRAW_FIELD_LINES) self.assertEqual(self.style.get_parameters(), {'volume_id': 0, 'gradient': 0.7, 'min_length': 10, 'max_length': 50, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'FieldLines 0 0.7 10 50 1') self.style.set_parameters(volume_id=7.) self.assertEqual(self.style.method, DRAW_FIELD_LINES) self.assertEqual(self.style.get_parameters(), {'volume_id': 7, 'gradient': 0.7, 'min_length': 10, 'max_length': 50, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'FieldLines 7.0 0.7 10.0 50.0 1.0') self.style.set_parameters(min_length=12.) self.assertEqual(self.style.method, DRAW_FIELD_LINES) self.assertEqual(self.style.get_parameters(), {'volume_id': 7, 'gradient': 0.7, 'min_length': 12, 'max_length': 50, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'FieldLines 7.0 0.7 12.0 50.0 1.0') self.style.set_parameters(max_length=42.) self.assertEqual(self.style.method, DRAW_FIELD_LINES) self.assertEqual(self.style.get_parameters(), {'volume_id': 7, 'gradient': 0.7, 'min_length': 12, 'max_length': 42, 'size': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'FieldLines 7.0 0.7 12.0 42.0 1.0') self.style.set_parameters(size=3.) self.assertEqual(self.style.method, DRAW_FIELD_LINES) self.assertEqual(self.style.get_parameters(), {'volume_id': 7, 'gradient': 0.7, 'min_length': 12, 'max_length': 42, 'size': 3}) self.assertEqual(_molrep.get_style(self.molid, 0), 'FieldLines 7.0 0.7 12.0 42.0 3.0')
def get_parameters(self): """Returns drawing parameters""" raw_style = _molrep.get_style(self.representation.molecule.molid, self.representation.repindex) return _parse_raw_style(raw_style)[1]
def _get_method(self): raw_style = _molrep.get_style(self.representation.molecule.molid, self.representation.repindex) return _parse_raw_style(raw_style)[0]
def test_orbital(self): self.style.method = DRAW_ORBITAL self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.05, 'orbital_id': 0, 'display': 0, 'method': 0, 'grid_spacing': 0.075, 'size': 1, 'wavefunction': 0, 'spin': 0, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital') self.style.set_parameters(grid_spacing=0.1) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.05, 'orbital_id': 0, 'display': 0, 'method': 0, 'grid_spacing': 0.1, 'size': 1, 'wavefunction': 0, 'spin': 0, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.05 0 0 0 0.1 1 0 0 0 1') self.style.set_parameters(isovalue=0.2) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 0, 'display': 0, 'method': 0, 'grid_spacing': 0.1, 'size': 1, 'wavefunction': 0, 'spin': 0, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 0.0 0.0 0.0 0.1 1.0 0.0 0.0 0.0 1.0') self.style.set_parameters(orbital_id=2.) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 2, 'display': 0, 'method': 0, 'grid_spacing': 0.1, 'size': 1, 'wavefunction': 0, 'spin': 0, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 2.0 0.0 0.0 0.1 1.0 0.0 0.0 0.0 1.0') self.style.set_parameters(display=1.) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 2, 'display': 1, 'method': 0, 'grid_spacing': 0.1, 'size': 1, 'wavefunction': 0, 'spin': 0, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 2.0 1.0 0.0 0.1 1.0 0.0 0.0 0.0 1.0') self.style.set_parameters(method=4.) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 2, 'display': 1, 'method': 4, 'grid_spacing': 0.1, 'size': 1, 'wavefunction': 0, 'spin': 0, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 2.0 1.0 4.0 0.1 1.0 0.0 0.0 0.0 1.0') self.style.set_parameters(size=2.5) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 2, 'display': 1, 'method': 4, 'grid_spacing': 0.1, 'size': 2.5, 'wavefunction': 0, 'spin': 0, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 2.0 1.0 4.0 0.1 2.5 0.0 0.0 0.0 1.0') self.style.set_parameters(wavefunction=7.) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 2, 'display': 1, 'method': 4, 'grid_spacing': 0.1, 'size': 2.5, 'wavefunction': 7, 'spin': 0, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 2.0 1.0 4.0 0.1 2.5 7.0 0.0 0.0 1.0') self.style.set_parameters(spin=3.) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 2, 'display': 1, 'method': 4, 'grid_spacing': 0.1, 'size': 2.5, 'wavefunction': 7, 'spin': 3, 'excitation': 0, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 2.0 1.0 4.0 0.1 2.5 7.0 3.0 0.0 1.0') self.style.set_parameters(excitation=5.) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 2, 'display': 1, 'method': 4, 'grid_spacing': 0.1, 'size': 2.5, 'wavefunction': 7, 'spin': 3, 'excitation': 5, 'step': 1}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 2.0 1.0 4.0 0.1 2.5 7.0 3.0 5.0 1.0') self.style.set_parameters(step=12.) self.assertEqual(self.style.method, DRAW_ORBITAL) self.assertEqual(self.style.get_parameters(), {'isovalue': 0.2, 'orbital_id': 2, 'display': 1, 'method': 4, 'grid_spacing': 0.1, 'size': 2.5, 'wavefunction': 7, 'spin': 3, 'excitation': 5, 'step': 12}) self.assertEqual(_molrep.get_style(self.molid, 0), 'Orbital 0.2 2.0 1.0 4.0 0.1 2.5 7.0 3.0 5.0 12.0')
def test_set_parameters(self): style = Style(self.rep) style.set_parameters(size=4) self.assertEqual(_molrep.get_style(self.molid, 0), 'Lines 4') self.assertEqual(style.get_parameters(), {'size': 4})