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))
