Esempio n. 1
0
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")
Esempio n. 2
0
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"
Esempio n. 3
0
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")
Esempio n. 4
0
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")
Esempio n. 5
0
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"
Esempio n. 6
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)
Esempio n. 7
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)