Skip to content
Snippets Groups Projects
Commit fba9e4e9 authored by Wuttke, Joachim's avatar Wuttke, Joachim
Browse files

GaussSphere is now a sphere, not an ellipsoid

parent 9385ed13
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
Core/SoftParticle/FormFactorGauss.cpp
+ 13
− 24
View file @ fba9e4e9
...@@ -18,39 +18,28 @@ ...@@ -18,39 +18,28 @@
#include "Core/SoftParticle/FormFactorGauss.h" #include "Core/SoftParticle/FormFactorGauss.h"
#include <limits> #include <limits>
FormFactorGaussSphere::FormFactorGaussSphere(double length) : FormFactorGaussSphere(length, length) FormFactorGaussSphere::FormFactorGaussSphere(double mean_radius)
: m_mean_radius(mean_radius)
{ {
}
FormFactorGaussSphere::FormFactorGaussSphere(double width, double height)
{
m_width = width;
m_height = height;
setName("FormFactorGaussSphere"); setName("FormFactorGaussSphere");
registerParameter("Width", &m_width).setUnit("nm").setNonnegative(); registerParameter("MeanRadius", &m_mean_radius).setUnit("nm").setNonnegative();
registerParameter("Height", &m_height).setUnit("nm").setNonnegative();
m_max_ql = std::sqrt(-4 * M_PI * std::log(std::numeric_limits<double>::min()) / 3);
onChange(); onChange();
} }
complex_t FormFactorGaussSphere::evaluate_for_q(cvector_t q) const complex_t FormFactorGaussSphere::evaluate_for_q(cvector_t q) const
{ {
complex_t qzHdiv2 = m_height * q.z() / 2.0; const double max_ql =
double qzh = q.z().real() * m_height; std::sqrt(-4 * M_PI * std::log(std::numeric_limits<double>::min()) / 3);
if (std::abs(qzh) > m_max_ql)
double qzh = q.z().real() * m_mean_radius;
if (std::abs(qzh) > max_ql)
return 0.0; return 0.0;
double qxr = q.x().real() * m_width; double qxr = q.x().real() * m_mean_radius;
if (std::abs(qxr) > m_max_ql) if (std::abs(qxr) > max_ql)
return 0.0; return 0.0;
double qyr = q.y().real() * m_width; double qyr = q.y().real() * m_mean_radius;
if (std::abs(qyr) > m_max_ql) if (std::abs(qyr) > max_ql)
return 0.0; return 0.0;
return exp_I(qzHdiv2) * m_height * m_width * m_width return pow(m_mean_radius, 3) * std::exp(-(qxr * qxr + qyr * qyr + qzh * qzh) / 4.0 / M_PI);
* std::exp(-(qxr * qxr + qyr * qyr + qzh * qzh) / 4.0 / M_PI);
}
void FormFactorGaussSphere::onChange()
{
mP_shape.reset(new Box(m_width, m_width, m_height));
} }
Core/SoftParticle/FormFactorGauss.h
+ 7
− 11
View file @ fba9e4e9
...@@ -17,35 +17,31 @@ ...@@ -17,35 +17,31 @@
#include "Core/Scattering/IFormFactorBorn.h" #include "Core/Scattering/IFormFactorBorn.h"
//! The form factor of a gaussian. //! The form factor of a Gaussian sphere.
//! @ingroup softParticle //! @ingroup softParticle
class BA_CORE_API_ FormFactorGaussSphere : public IFormFactorBorn class BA_CORE_API_ FormFactorGaussSphere : public IFormFactorBorn
{ {
public: public:
FormFactorGaussSphere(double length); FormFactorGaussSphere(double mean_radius);
FormFactorGaussSphere(double width, double height);
FormFactorGaussSphere* clone() const override final FormFactorGaussSphere* clone() const override final
{ {
return new FormFactorGaussSphere(m_width, m_height); return new FormFactorGaussSphere(m_mean_radius);
} }
void accept(INodeVisitor* visitor) const override final { visitor->visit(this); } void accept(INodeVisitor* visitor) const override final { visitor->visit(this); }
double getWidth() const { return m_width; } double getMeanRadius() const { return m_mean_radius; }
double getHeight() const { return m_height; }
double radialExtension() const override final { return m_width; } double radialExtension() const override final { return m_mean_radius; }
complex_t evaluate_for_q(cvector_t q) const override final; complex_t evaluate_for_q(cvector_t q) const override final;
protected: protected:
void onChange() override final; void onChange() override final {};
private: private:
double m_width; double m_mean_radius;
double m_height;
double m_max_ql;
void initialize(); void initialize();
}; };
......
auto/Wrap/libBornAgainCore.py
+ 6
− 13
View file @ fba9e4e9
...@@ -17753,12 +17753,9 @@ class FormFactorGaussSphere(IFormFactorBorn): ...@@ -17753,12 +17753,9 @@ class FormFactorGaussSphere(IFormFactorBorn):
thisown = property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc="The membership flag") thisown = property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc="The membership flag")
__repr__ = _swig_repr __repr__ = _swig_repr
   
def __init__(self, *args): def __init__(self, mean_radius):
r""" r"""__init__(FormFactorGaussSphere self, double mean_radius) -> FormFactorGaussSphere"""
__init__(FormFactorGaussSphere self, double length) -> FormFactorGaussSphere _libBornAgainCore.FormFactorGaussSphere_swiginit(self, _libBornAgainCore.new_FormFactorGaussSphere(mean_radius))
__init__(FormFactorGaussSphere self, double width, double height) -> FormFactorGaussSphere
"""
_libBornAgainCore.FormFactorGaussSphere_swiginit(self, _libBornAgainCore.new_FormFactorGaussSphere(*args))
   
def clone(self): def clone(self):
r""" r"""
...@@ -17780,13 +17777,9 @@ class FormFactorGaussSphere(IFormFactorBorn): ...@@ -17780,13 +17777,9 @@ class FormFactorGaussSphere(IFormFactorBorn):
""" """
return _libBornAgainCore.FormFactorGaussSphere_accept(self, visitor) return _libBornAgainCore.FormFactorGaussSphere_accept(self, visitor)
   
def getWidth(self): def getMeanRadius(self):
r"""getWidth(FormFactorGaussSphere self) -> double""" r"""getMeanRadius(FormFactorGaussSphere self) -> double"""
return _libBornAgainCore.FormFactorGaussSphere_getWidth(self) return _libBornAgainCore.FormFactorGaussSphere_getMeanRadius(self)
def getHeight(self):
r"""getHeight(FormFactorGaussSphere self) -> double"""
return _libBornAgainCore.FormFactorGaussSphere_getHeight(self)
   
def radialExtension(self): def radialExtension(self):
r""" r"""
......
auto/Wrap/libBornAgainCore_wrap.cpp
+ 9
− 107
View file @ fba9e4e9
...@@ -98816,14 +98816,16 @@ SWIGINTERN PyObject *FormFactorDebyeBueche_swiginit(PyObject *SWIGUNUSEDPARM(sel ...@@ -98816,14 +98816,16 @@ SWIGINTERN PyObject *FormFactorDebyeBueche_swiginit(PyObject *SWIGUNUSEDPARM(sel
return SWIG_Python_InitShadowInstance(args); return SWIG_Python_InitShadowInstance(args);
} }
   
SWIGINTERN PyObject *_wrap_new_FormFactorGaussSphere__SWIG_0(PyObject *SWIGUNUSEDPARM(self), Py_ssize_t nobjs, PyObject **swig_obj) { SWIGINTERN PyObject *_wrap_new_FormFactorGaussSphere(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
PyObject *resultobj = 0; PyObject *resultobj = 0;
double arg1 ; double arg1 ;
double val1 ; double val1 ;
int ecode1 = 0 ; int ecode1 = 0 ;
PyObject *swig_obj[1] ;
FormFactorGaussSphere *result = 0 ; FormFactorGaussSphere *result = 0 ;
if ((nobjs < 1) || (nobjs > 1)) SWIG_fail; if (!args) SWIG_fail;
swig_obj[0] = args;
ecode1 = SWIG_AsVal_double(swig_obj[0], &val1); ecode1 = SWIG_AsVal_double(swig_obj[0], &val1);
if (!SWIG_IsOK(ecode1)) { if (!SWIG_IsOK(ecode1)) {
SWIG_exception_fail(SWIG_ArgError(ecode1), "in method '" "new_FormFactorGaussSphere" "', argument " "1"" of type '" "double""'"); SWIG_exception_fail(SWIG_ArgError(ecode1), "in method '" "new_FormFactorGaussSphere" "', argument " "1"" of type '" "double""'");
...@@ -98837,79 +98839,6 @@ fail: ...@@ -98837,79 +98839,6 @@ fail:
} }
   
   
SWIGINTERN PyObject *_wrap_new_FormFactorGaussSphere__SWIG_1(PyObject *SWIGUNUSEDPARM(self), Py_ssize_t nobjs, PyObject **swig_obj) {
PyObject *resultobj = 0;
double arg1 ;
double arg2 ;
double val1 ;
int ecode1 = 0 ;
double val2 ;
int ecode2 = 0 ;
FormFactorGaussSphere *result = 0 ;
if ((nobjs < 2) || (nobjs > 2)) SWIG_fail;
ecode1 = SWIG_AsVal_double(swig_obj[0], &val1);
if (!SWIG_IsOK(ecode1)) {
SWIG_exception_fail(SWIG_ArgError(ecode1), "in method '" "new_FormFactorGaussSphere" "', argument " "1"" of type '" "double""'");
}
arg1 = static_cast< double >(val1);
ecode2 = SWIG_AsVal_double(swig_obj[1], &val2);
if (!SWIG_IsOK(ecode2)) {
SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "new_FormFactorGaussSphere" "', argument " "2"" of type '" "double""'");
}
arg2 = static_cast< double >(val2);
result = (FormFactorGaussSphere *)new FormFactorGaussSphere(arg1,arg2);
resultobj = SWIG_NewPointerObj(SWIG_as_voidptr(result), SWIGTYPE_p_FormFactorGaussSphere, SWIG_POINTER_NEW | 0 );
return resultobj;
fail:
return NULL;
}
SWIGINTERN PyObject *_wrap_new_FormFactorGaussSphere(PyObject *self, PyObject *args) {
Py_ssize_t argc;
PyObject *argv[3] = {
0
};
if (!(argc = SWIG_Python_UnpackTuple(args, "new_FormFactorGaussSphere", 0, 2, argv))) SWIG_fail;
--argc;
if (argc == 1) {
int _v;
{
int res = SWIG_AsVal_double(argv[0], NULL);
_v = SWIG_CheckState(res);
}
if (_v) {
return _wrap_new_FormFactorGaussSphere__SWIG_0(self, argc, argv);
}
}
if (argc == 2) {
int _v;
{
int res = SWIG_AsVal_double(argv[0], NULL);
_v = SWIG_CheckState(res);
}
if (_v) {
{
int res = SWIG_AsVal_double(argv[1], NULL);
_v = SWIG_CheckState(res);
}
if (_v) {
return _wrap_new_FormFactorGaussSphere__SWIG_1(self, argc, argv);
}
}
}
fail:
SWIG_Python_RaiseOrModifyTypeError("Wrong number or type of arguments for overloaded function 'new_FormFactorGaussSphere'.\n"
" Possible C/C++ prototypes are:\n"
" FormFactorGaussSphere::FormFactorGaussSphere(double)\n"
" FormFactorGaussSphere::FormFactorGaussSphere(double,double)\n");
return 0;
}
SWIGINTERN PyObject *_wrap_FormFactorGaussSphere_clone(PyObject *SWIGUNUSEDPARM(self), PyObject *args) { SWIGINTERN PyObject *_wrap_FormFactorGaussSphere_clone(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
PyObject *resultobj = 0; PyObject *resultobj = 0;
FormFactorGaussSphere *arg1 = (FormFactorGaussSphere *) 0 ; FormFactorGaussSphere *arg1 = (FormFactorGaussSphere *) 0 ;
...@@ -98962,30 +98891,7 @@ fail: ...@@ -98962,30 +98891,7 @@ fail:
} }
   
   
SWIGINTERN PyObject *_wrap_FormFactorGaussSphere_getWidth(PyObject *SWIGUNUSEDPARM(self), PyObject *args) { SWIGINTERN PyObject *_wrap_FormFactorGaussSphere_getMeanRadius(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
PyObject *resultobj = 0;
FormFactorGaussSphere *arg1 = (FormFactorGaussSphere *) 0 ;
void *argp1 = 0 ;
int res1 = 0 ;
PyObject *swig_obj[1] ;
double result;
if (!args) SWIG_fail;
swig_obj[0] = args;
res1 = SWIG_ConvertPtr(swig_obj[0], &argp1,SWIGTYPE_p_FormFactorGaussSphere, 0 | 0 );
if (!SWIG_IsOK(res1)) {
SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FormFactorGaussSphere_getWidth" "', argument " "1"" of type '" "FormFactorGaussSphere const *""'");
}
arg1 = reinterpret_cast< FormFactorGaussSphere * >(argp1);
result = (double)((FormFactorGaussSphere const *)arg1)->getWidth();
resultobj = SWIG_From_double(static_cast< double >(result));
return resultobj;
fail:
return NULL;
}
SWIGINTERN PyObject *_wrap_FormFactorGaussSphere_getHeight(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
PyObject *resultobj = 0; PyObject *resultobj = 0;
FormFactorGaussSphere *arg1 = (FormFactorGaussSphere *) 0 ; FormFactorGaussSphere *arg1 = (FormFactorGaussSphere *) 0 ;
void *argp1 = 0 ; void *argp1 = 0 ;
...@@ -98997,10 +98903,10 @@ SWIGINTERN PyObject *_wrap_FormFactorGaussSphere_getHeight(PyObject *SWIGUNUSEDP ...@@ -98997,10 +98903,10 @@ SWIGINTERN PyObject *_wrap_FormFactorGaussSphere_getHeight(PyObject *SWIGUNUSEDP
swig_obj[0] = args; swig_obj[0] = args;
res1 = SWIG_ConvertPtr(swig_obj[0], &argp1,SWIGTYPE_p_FormFactorGaussSphere, 0 | 0 ); res1 = SWIG_ConvertPtr(swig_obj[0], &argp1,SWIGTYPE_p_FormFactorGaussSphere, 0 | 0 );
if (!SWIG_IsOK(res1)) { if (!SWIG_IsOK(res1)) {
SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FormFactorGaussSphere_getHeight" "', argument " "1"" of type '" "FormFactorGaussSphere const *""'"); SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FormFactorGaussSphere_getMeanRadius" "', argument " "1"" of type '" "FormFactorGaussSphere const *""'");
} }
arg1 = reinterpret_cast< FormFactorGaussSphere * >(argp1); arg1 = reinterpret_cast< FormFactorGaussSphere * >(argp1);
result = (double)((FormFactorGaussSphere const *)arg1)->getHeight(); result = (double)((FormFactorGaussSphere const *)arg1)->getMeanRadius();
resultobj = SWIG_From_double(static_cast< double >(result)); resultobj = SWIG_From_double(static_cast< double >(result));
return resultobj; return resultobj;
fail: fail:
...@@ -131894,10 +131800,7 @@ static PyMethodDef SwigMethods[] = { ...@@ -131894,10 +131800,7 @@ static PyMethodDef SwigMethods[] = {
{ "delete_FormFactorDebyeBueche", _wrap_delete_FormFactorDebyeBueche, METH_O, "delete_FormFactorDebyeBueche(FormFactorDebyeBueche self)"}, { "delete_FormFactorDebyeBueche", _wrap_delete_FormFactorDebyeBueche, METH_O, "delete_FormFactorDebyeBueche(FormFactorDebyeBueche self)"},
{ "FormFactorDebyeBueche_swigregister", FormFactorDebyeBueche_swigregister, METH_O, NULL}, { "FormFactorDebyeBueche_swigregister", FormFactorDebyeBueche_swigregister, METH_O, NULL},
{ "FormFactorDebyeBueche_swiginit", FormFactorDebyeBueche_swiginit, METH_VARARGS, NULL}, { "FormFactorDebyeBueche_swiginit", FormFactorDebyeBueche_swiginit, METH_VARARGS, NULL},
{ "new_FormFactorGaussSphere", _wrap_new_FormFactorGaussSphere, METH_VARARGS, "\n" { "new_FormFactorGaussSphere", _wrap_new_FormFactorGaussSphere, METH_O, "new_FormFactorGaussSphere(double mean_radius) -> FormFactorGaussSphere"},
"FormFactorGaussSphere(double length)\n"
"new_FormFactorGaussSphere(double width, double height) -> FormFactorGaussSphere\n"
""},
{ "FormFactorGaussSphere_clone", _wrap_FormFactorGaussSphere_clone, METH_O, "\n" { "FormFactorGaussSphere_clone", _wrap_FormFactorGaussSphere_clone, METH_O, "\n"
"FormFactorGaussSphere_clone(FormFactorGaussSphere self) -> FormFactorGaussSphere\n" "FormFactorGaussSphere_clone(FormFactorGaussSphere self) -> FormFactorGaussSphere\n"
"IFormFactorBorn* IFormFactorBorn::clone() const override=0\n" "IFormFactorBorn* IFormFactorBorn::clone() const override=0\n"
...@@ -131912,8 +131815,7 @@ static PyMethodDef SwigMethods[] = { ...@@ -131912,8 +131815,7 @@ static PyMethodDef SwigMethods[] = {
"Calls the INodeVisitor's visit method. \n" "Calls the INodeVisitor's visit method. \n"
"\n" "\n"
""}, ""},
{ "FormFactorGaussSphere_getWidth", _wrap_FormFactorGaussSphere_getWidth, METH_O, "FormFactorGaussSphere_getWidth(FormFactorGaussSphere self) -> double"}, { "FormFactorGaussSphere_getMeanRadius", _wrap_FormFactorGaussSphere_getMeanRadius, METH_O, "FormFactorGaussSphere_getMeanRadius(FormFactorGaussSphere self) -> double"},
{ "FormFactorGaussSphere_getHeight", _wrap_FormFactorGaussSphere_getHeight, METH_O, "FormFactorGaussSphere_getHeight(FormFactorGaussSphere self) -> double"},
{ "FormFactorGaussSphere_radialExtension", _wrap_FormFactorGaussSphere_radialExtension, METH_O, "\n" { "FormFactorGaussSphere_radialExtension", _wrap_FormFactorGaussSphere_radialExtension, METH_O, "\n"
"FormFactorGaussSphere_radialExtension(FormFactorGaussSphere self) -> double\n" "FormFactorGaussSphere_radialExtension(FormFactorGaussSphere self) -> double\n"
"virtual double IFormFactor::radialExtension() const =0\n" "virtual double IFormFactor::radialExtension() const =0\n"
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment