def test_complex():
p = pointsmodelpy.new_pdbmodel()
pointsmodelpy.pdbmodel_add(p,"ff0.pdb")
vp = pointsmodelpy.new_point3dvec()
pointsmodelpy.get_pdbpoints(p,vp);
pointsmodelpy.get_pdb_pr(p,vp)
pointsmodelpy.save_pdb_pr(p,"testcomplex.pr")
iq = iqPy.new_iq(100,0.001, 0.3)
pointsmodelpy.get_pdb_iq(p,iq)
iqPy.OutputIQ(iq,"testcomplex.iq")
a = geoshapespy.new_sphere(10)
lm = pointsmodelpy.new_loresmodel(0.1)
pointsmodelpy.lores_add(lm,a,1.0)
vpcomplex = pointsmodelpy.new_point3dvec();
complex = pointsmodelpy.new_complexmodel()
pointsmodelpy.complexmodel_add(complex,p,"PDB");
pointsmodelpy.complexmodel_add(complex,lm,"LORES");
pointsmodelpy.get_complexpoints(complex,vpcomplex);
pointsmodelpy.get_complex_pr(complex,vpcomplex);
pointsmodelpy.save_complex_pr(complex,"testcomplex1.pr");
iqcomplex = iqPy.new_iq(100,0.001, 0.3)
pointsmodelpy.get_complex_iq(complex,iqcomplex);
iqPy.OutputIQ(iq,"testcomplex1.iq")
def test_complex2(): pdb = pointsmodelpy.new_pdbmodel() pointsmodelpy.pdbmodel_add(pdb,"ff0.pdb") lores = pointsmodelpy.new_loresmodel(0.1) complex = pointsmodelpy.new_complexmodel() pointsmodelpy.complexmodel_add(complex,pdb,"PDB"); pointsmodelpy.complexmodel_add(complex,lores,"LORES") points = pointsmodelpy.new_point3dvec() pointsmodelpy.get_complexpoints(complex,points) pointsmodelpy.get_complex_pr(complex,points); pointsmodelpy.save_complex_pr(complex,"testcomplex2.pr") iqcomplex = iqPy.new_iq(100,0.001, 0.3) pointsmodelpy.get_complex_iq(complex,iqcomplex) iqPy.OutputIQ(iqcomplex,"testcomplex2.iq") print "p(r) is saved in testcomplex2.pr" print "I(Q) is saved in testcomplex2.iq" print "pass"