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")
#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)
# 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
if __name__ == "__main__":
from sasModeling.pointsmodelpy import pointsmodelpy
from sasModeling.iqPy import iqPy
from sasModeling.geoshapespy import geoshapespy
a = geoshapespy.new_sphere(10)
lm = pointsmodelpy.new_loresmodel(0.0005)
pointsmodelpy.lores_add(lm, a, 1.0)
b = geoshapespy.new_sphere(20)
geoshapespy.set_center(b, 20, 20, 20)
pointsmodelpy.lores_add(lm, b, -1.0)
vp = pointsmodelpy.new_point3dvec()
pointsmodelpy.get_lorespoints(lm, vp)
pointsmodelpy.get_lores_pr(lm, vp)
if __name__ == "__main__": from sasModeling.pointsmodelpy import pointsmodelpy from sasModeling.iqPy import iqPy from sasModeling.geoshapespy import geoshapespy a = geoshapespy.new_sphere(10) lm = pointsmodelpy.new_loresmodel(0.0005) pointsmodelpy.lores_add(lm,a,1.0) b = geoshapespy.new_sphere(20) geoshapespy.set_center(b,20,20,20) pointsmodelpy.lores_add(lm,b,-1.0) vp = pointsmodelpy.new_point3dvec() pointsmodelpy.get_lorespoints(lm,vp) pointsmodelpy.get_lores_pr(lm,vp)
# 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)
# 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)
