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_complex3(): pdb = pointsmodelpy.new_pdbmodel() lores = pointsmodelpy.new_loresmodel(0.1) sph = geoshapespy.new_sphere(10) pointsmodelpy.lores_add(lores,sph,1.0) 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,"testcomplex3.pr") iqcomplex = iqPy.new_iq(100,0.001, 0.3) pointsmodelpy.get_complex_iq(complex,iqcomplex) iqPy.OutputIQ(iqcomplex,"testcomplex3.iq") print "p(r) is saved in testcomplex3.pr" print "I(Q) is saved in testcomplex3.iq" print "pass"
def test_lores2d(phi):
from sasModeling.pointsmodelpy import pointsmodelpy
from sasModeling.iqPy import iqPy
from sasModeling.geoshapespy import geoshapespy
#lores model is to hold several geometric objects
lm = pointsmodelpy.new_loresmodel(0.1)
#generate single geometry shape
c = geoshapespy.new_cylinder(10, 40)
geoshapespy.set_center(c, 1, 1, 1)
geoshapespy.set_orientation(c, 0, 0, 0)
#add single geometry shape to lores model
pointsmodelpy.lores_add(lm, c, 3.0)
#retrieve the points from lores model for sas calculation
vp = pointsmodelpy.new_point3dvec()
pointsmodelpy.get_lorespoints(lm, vp)
#Calculate I(Q) and P(r) 2D
pointsmodelpy.distdistribution_xy(lm, vp)
pointsmodelpy.outputPR_xy(lm, "out_xy.pr")
iq = iqPy.new_iq(100, 0.001, 0.3)
pointsmodelpy.calculateIQ_2D(lm, iq, phi)
iqPy.OutputIQ(iq, "out_xy.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"
c = geoshapespy.new_cylinder(10, 40)
geoshapespy.set_center(c, 1, 1, 1)
geoshapespy.set_orientation(c, 0, 0, 0)
pointsmodelpy.lores_add(lm, c, 3.0)
# d = geoshapespy.new_ellipsoid(10,8,6)
# geoshapespy.set_center(d,3,3,3)
# geoshapespy.set_orientation(c,30,30,30)
# pointsmodelpy.lores_add(lm,d,1.0)
vp = pointsmodelpy.new_point3dvec()
pointsmodelpy.get_lorespoints(lm, vp)
pointsmodelpy.outputPDB(lm, vp, "modelpy.pseudo.pdb")
print("calculating distance distribution")
rmax = pointsmodelpy.get_lores_pr(lm, vp)
print("finish calculating get_lores_pr, and rmax is:", rmax)
pointsmodelpy.outputPR(lm, "testlores.pr")
pointsmodelpy.get_lores_iq(lm, iq)
iqPy.OutputIQ(iq, "testlores.iq")
print("Testing get I from a single q")
result = pointsmodelpy.get_lores_i(lm, 0.1)
print("The I(0.1) is: %s" % str(result))
# version
__id__ = "$Id$"
# End of file