def test_07SurfaceAreaCalculations(): print("____________________________") print("test_07SurfaceAreaCalculations") print("____________________________") from mslib import MSMS, msms m = MSMS(filename='Data/1crn.xyzrn') m.compute() m.compute_ses_area() print(m.sesr.fst.a_reent_area) print(m.sesr.fst.a_toric_area) print(m.sesr.fst.a_contact_area) print(m.sesr.fst.a_ses_area) print(m.sesr.fst.a_sas_area) #m.write_ses_area(filename='testAllComp.area', component=None) #m.write_ses_area(filename='testAllComp.area', component=0) m.compute_numeric_area_vol() m.compute_numeric_area_vol(component=0) m.compute_numeric_area_vol(component=0, mode=msms.MS_NUMERICAL) print(m.sesr.fst.n_ses_volume) m.compute_numeric_area_vol(component=0, mode=msms.MS_SEMI_ANALYTICAL) print(m.sesr.fst.n_ses_volume) print(m.sesr.fst.n_sas_volume) print(m.sesr.fst.n_ses_area) print(m.sesr.fst.n_sas_area) print(m.detailed_info()) print(m.info()) vfloat, vint, tri = m.getTriangles() print("triangles", len(vfloat), len(vint), len(tri))
def test_07SurfaceAreaCalculations() : print("____________________________") print("test_07SurfaceAreaCalculations") print("____________________________") from mslib import MSMS, msms m = MSMS(filename='Data/1crn.xyzrn') m.compute() m.compute_ses_area() print(m.sesr.fst.a_reent_area) print(m.sesr.fst.a_toric_area) print(m.sesr.fst.a_contact_area) print(m.sesr.fst.a_ses_area) print(m.sesr.fst.a_sas_area) #m.write_ses_area(filename='testAllComp.area', component=None) #m.write_ses_area(filename='testAllComp.area', component=0) m.compute_numeric_area_vol() m.compute_numeric_area_vol(component=0) m.compute_numeric_area_vol(component=0, mode=msms.MS_NUMERICAL) print(m.sesr.fst.n_ses_volume) m.compute_numeric_area_vol(component=0, mode=msms.MS_SEMI_ANALYTICAL) print(m.sesr.fst.n_ses_volume) print(m.sesr.fst.n_sas_volume) print(m.sesr.fst.n_ses_area) print(m.sesr.fst.n_sas_area) print(m.detailed_info()) print(m.info()) vfloat, vint, tri = m.getTriangles() print("triangles", len(vfloat), len(vint), len(tri))