Ejemplo n.º 1
0
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))
Ejemplo n.º 2
0
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))