def test_05SEScalculations(): print("___________________") print("test_05SEScalculations") print("___________________") from mslib import MSMS, msms m = MSMS(coords=coords, radii=rad) m.compute_rs(allComponents=1) m.compute_ses() print(m.info()) msms.MS_reset_RSR(m.this) m.compute_rs(allComponents=1) m.compute_ses(0) m.compute_ses(1) print(m.info())
def test_05SEScalculations(): print("___________________") print("test_05SEScalculations") print("___________________") from mslib import MSMS, msms m = MSMS(coords=coords, radii = rad) m.compute_rs( allComponents=1 ) m.compute_ses() print(m.info()) msms.MS_reset_RSR(m.this) m.compute_rs( allComponents=1 ) m.compute_ses( 0 ) m.compute_ses( 1 ) print(m.info())
def test_06Triangulation(): print("___________________") print("test_06Triangulation") print("___________________") from mslib import MSMS, msms # triangulate with default parameters, component = 0 m = MSMS(coords=coords, radii=rad) m.compute_rs(allComponents=1) m.compute_ses(0) m.compute_ses(1) print("trinagulate 1") m.triangulate(component=0) print(m.info()) # triangulate with default parameters, component = 1 print("trinagulate 2") m.triangulate(component=1) print(m.info()) # re-triangulate at density = 3.0 print("trinagulate 3") m.triangulate(component=0, density=3.0) print(m.info()) # triangulate all components print("trinagulate 4") m.triangulate(density=1.1) # write triangulation #m.write_triangulation('testAll') #m.write_triangulation('testAllnoh', no_header=1) #m.write_triangulation('testASES', component=1, format=msms.MS_ASES_ASCII) #m.write_triangulation('testTAVS', component=0, format=msms.MS_TSES_ASCII_AVS) #m.write_triangulation('testAAVS', component=0, format=msms.MS_ASES_ASCII_AVS) vfloat, vint, tri = m.getTriangles() print("getTriangles(): len(vfloat): %d, len(vint): %d, len(tri): %d" % (len(vfloat), len(vint), len(tri))) atomindices = [ 131, 120, 143, 147, 128, 146, 142, 137, 139, 130, 135, 136, 134, 129, 145, 119, 133, 132, 141, 144, 138, 140 ] vfloat, vint, tri = m.getTriangles(atomIndices=atomindices) print( "getTriangles(atomIndices=atomindices): len(vfloat): %d, len(vint): %d, len(tri): %d" % (len(vfloat), len(vint), len(tri))) # reset all after triangulation msms.MS_reset_RSR(m.this) print(m.info())
def test_06Triangulation(): print("___________________") print("test_06Triangulation") print("___________________") from mslib import MSMS, msms # triangulate with default parameters, component = 0 m = MSMS(coords=coords, radii = rad) m.compute_rs(allComponents=1) m.compute_ses(0 ) m.compute_ses(1) print("trinagulate 1") m.triangulate( component=0 ) print(m.info()) # triangulate with default parameters, component = 1 print("trinagulate 2") m.triangulate( component=1 ) print(m.info()) # re-triangulate at density = 3.0 print("trinagulate 3") m.triangulate( component=0, density=3.0 ) print(m.info()) # triangulate all components print("trinagulate 4") m.triangulate( density=1.1 ) # write triangulation #m.write_triangulation('testAll') #m.write_triangulation('testAllnoh', no_header=1) #m.write_triangulation('testASES', component=1, format=msms.MS_ASES_ASCII) #m.write_triangulation('testTAVS', component=0, format=msms.MS_TSES_ASCII_AVS) #m.write_triangulation('testAAVS', component=0, format=msms.MS_ASES_ASCII_AVS) vfloat, vint, tri = m.getTriangles() print("getTriangles(): len(vfloat): %d, len(vint): %d, len(tri): %d" % (len(vfloat), len(vint), len(tri))) atomindices = [131, 120, 143, 147, 128, 146, 142, 137, 139, 130, 135, 136, 134, 129, 145, 119, 133, 132, 141, 144, 138, 140] vfloat, vint, tri = m.getTriangles(atomIndices=atomindices) print("getTriangles(atomIndices=atomindices): len(vfloat): %d, len(vint): %d, len(tri): %d" % (len(vfloat), len(vint), len(tri))) # reset all after triangulation msms.MS_reset_RSR(m.this) print(m.info())