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_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"
# print "copyright information:" # print " ", pointsmodelpy.copyright() # print " ", pointsmodelpymodule.copyright() print print "module information:" print " file:", pointsmodelpy.__file__ print " doc:", pointsmodelpy.__doc__ print " contents:", dir(pointsmodelpy) print " contents:", dir(geoshapespy) # a = geoshapespy.new_singlehelix(10,2,30,2) #a = geoshapespy.new_sphere(20) iq = iqPy.new_iq(100,0.001, 0.3) # geoshapespy.set_orientation(a,20,40,60) # geoshapespy.set_center(a,0,0,0) lm = pointsmodelpy.new_loresmodel(0.1) # pointsmodelpy.lores_add(lm,a,1.0) # b = geoshapespy.new_sphere(15) # geoshapespy.set_center(b,15,15,15) # pointsmodelpy.lores_add(lm,b,2.0) 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)
# print "copyright information:" # print " ", pointsmodelpy.copyright() # print " ", pointsmodelpymodule.copyright() print() print("module information:") print(" file:", pointsmodelpy.__file__) print(" doc:", pointsmodelpy.__doc__) print(" contents:", dir(pointsmodelpy)) print(" contents:", dir(geoshapespy)) # a = geoshapespy.new_singlehelix(10,2,30,2) #a = geoshapespy.new_sphere(20) iq = iqPy.new_iq(100, 0.001, 0.3) # geoshapespy.set_orientation(a,20,40,60) # geoshapespy.set_center(a,0,0,0) lm = pointsmodelpy.new_loresmodel(0.1) # pointsmodelpy.lores_add(lm,a,1.0) # b = geoshapespy.new_sphere(15) # geoshapespy.set_center(b,15,15,15) # pointsmodelpy.lores_add(lm,b,2.0) 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)