diff --git a/App/src/TestMiscellaneous.cpp b/App/src/TestMiscellaneous.cpp
index 3ec8e0173e63d2944544df11d34bbb4beb13bfa2..fc4caa92d32319d5875bfe42cc2d80ec455b02f4 100644
--- a/App/src/TestMiscellaneous.cpp
+++ b/App/src/TestMiscellaneous.cpp
@@ -30,9 +30,9 @@ TestMiscellaneous::TestMiscellaneous()
void TestMiscellaneous::execute()
{
- //test_DoubleToComplexInterpolatingFunction();
+ test_DoubleToComplexInterpolatingFunction();
//test_FormFactor();
- test_DrawMesocrystal();
+ //test_DrawMesocrystal();
}
diff --git a/Core/FormFactors/src/FormFactorCrystal.cpp b/Core/FormFactors/src/FormFactorCrystal.cpp
index acd0bcaea68990d2c94265d260b22f9d4d6b4006..befdba97a830186380558a8a5f82e9c20b1f85a3 100644
--- a/Core/FormFactors/src/FormFactorCrystal.cpp
+++ b/Core/FormFactors/src/FormFactorCrystal.cpp
@@ -46,8 +46,11 @@ complex_t FormFactorCrystal::evaluate_for_q(const cvector_t &q) const
// calculate the used radius in function of the reciprocal lattice scale
double radius = 1.1*m_max_rec_length;
// retrieve nearest reciprocal lattice vectors
- std::vector<kvector_t> rec_vectors =
- m_lattice.getReciprocalLatticeVectorsWithinRadius(q_real, radius);
+// std::vector<kvector_t> rec_vectors =
+// m_lattice.getReciprocalLatticeVectorsWithinRadius(q_real, radius);
+ std::vector<kvector_t> rec_vectors;
+ m_lattice.getReciprocalLatticeVectorsWithinRadius(q_real, radius, rec_vectors);
+
// perform convolution on these lattice vectors
complex_t result(0.0, 0.0);
for (std::vector<kvector_t>::const_iterator it = rec_vectors.begin(); it != rec_vectors.end(); ++it) {
diff --git a/Core/Samples/inc/Lattice.h b/Core/Samples/inc/Lattice.h
index 05f415bf284316384409e426af72dff6a51b1220..64698421fc9814b8b855944363fdb2a6d30639d7 100644
--- a/Core/Samples/inc/Lattice.h
+++ b/Core/Samples/inc/Lattice.h
@@ -58,12 +58,20 @@ public:
Coordinate3D<int> getNearestReciprocalLatticeVectorCoordinates(const kvector_t &vector_in) const;
//! get a list of lattice vectors within a specified distance of a given vector
- std::vector<kvector_t> getLatticeVectorsWithinRadius(
- const kvector_t &input_vector, double radius) const;
+// std::vector<kvector_t> getLatticeVectorsWithinRadius(
+// const kvector_t &input_vector, double radius) const;
+
+// //! get a list of reciprocal lattice vectors within a specified distance of a given vector
+// std::vector<kvector_t> getReciprocalLatticeVectorsWithinRadius(
+// const kvector_t &input_vector, double radius) const;
+
+ void getLatticeVectorsWithinRadius(
+ const kvector_t &input_vector, double radius, std::vector<kvector_t> &result) const;
//! get a list of reciprocal lattice vectors within a specified distance of a given vector
- std::vector<kvector_t> getReciprocalLatticeVectorsWithinRadius(
- const kvector_t &input_vector, double radius) const;
+ void getReciprocalLatticeVectorsWithinRadius(
+ const kvector_t &input_vector, double radius, std::vector<kvector_t> &result) const;
+
//! get a list of rotation angles within a specified range that hit a maximal set of small Bragg peaks
std::vector<double> collectBraggAngles(size_t size, double max_radius, const TRange<double> &phi_range, const TRange<double> &z_range) const;
@@ -82,10 +90,14 @@ public:
private:
Lattice &operator=(const Lattice &lattice);
- std::vector<kvector_t> getVectorsWithinRadius(const kvector_t &input_vector,
+// std::vector<kvector_t> getVectorsWithinRadius(const kvector_t &input_vector,
+// const Coordinate3D<int> &nearest_coords, double radius,
+// const kvector_t &v1, const kvector_t &v2, const kvector_t &v3,
+// const kvector_t &rec1, const kvector_t &rec2, const kvector_t &rec3) const;
+ void getVectorsWithinRadius(const kvector_t &input_vector,
const Coordinate3D<int> &nearest_coords, double radius,
const kvector_t &v1, const kvector_t &v2, const kvector_t &v3,
- const kvector_t &rec1, const kvector_t &rec2, const kvector_t &rec3) const;
+ const kvector_t &rec1, const kvector_t &rec2, const kvector_t &rec3, std::vector<kvector_t> &result) const;
void computeReciprocalVectors() const;
void computeInverseLatticeVectors() const;
void computeInverseReciprocalLatticeVectors() const;
diff --git a/Core/Samples/src/Lattice.cpp b/Core/Samples/src/Lattice.cpp
index 00a7d57ae60e67f8e4c31f2ffe5804271b419c6a..bdf74a2ebe3fa5bde3d9bc87ae52ef08c2c0835b 100644
--- a/Core/Samples/src/Lattice.cpp
+++ b/Core/Samples/src/Lattice.cpp
@@ -85,27 +85,51 @@ Coordinate3D<int> Lattice::getNearestReciprocalLatticeVectorCoordinates(const kv
return Coordinate3D<int>(c1, c2, c3);
}
-std::vector<kvector_t> Lattice::getLatticeVectorsWithinRadius(
- const kvector_t& input_vector, double radius) const
+//std::vector<kvector_t> Lattice::getLatticeVectorsWithinRadius(
+// const kvector_t& input_vector, double radius) const
+//{
+// if (!m_cache_ok) {
+// initialize();
+// }
+// Coordinate3D<int> nearest_coords = getNearestLatticeVectorCoordinates(input_vector);
+// return getVectorsWithinRadius(input_vector, nearest_coords, radius, m_a1, m_a2, m_a3, m_b1, m_b2, m_b3);
+//}
+
+//std::vector<kvector_t> Lattice::getReciprocalLatticeVectorsWithinRadius(
+// const kvector_t& input_vector, double radius) const
+//{
+// if (!m_cache_ok) {
+// initialize();
+// }
+// Coordinate3D<int> nearest_coords = getNearestReciprocalLatticeVectorCoordinates(input_vector);
+// return getVectorsWithinRadius(input_vector, nearest_coords, radius, m_b1, m_b2, m_b3, m_a1, m_a2, m_a3);
+
+//}
+
+
+void Lattice::getLatticeVectorsWithinRadius(
+ const kvector_t& input_vector, double radius, std::vector<kvector_t> &result) const
{
if (!m_cache_ok) {
initialize();
}
Coordinate3D<int> nearest_coords = getNearestLatticeVectorCoordinates(input_vector);
- return getVectorsWithinRadius(input_vector, nearest_coords, radius, m_a1, m_a2, m_a3, m_b1, m_b2, m_b3);
+ getVectorsWithinRadius(input_vector, nearest_coords, radius, m_a1, m_a2, m_a3, m_b1, m_b2, m_b3, result);
}
-std::vector<kvector_t> Lattice::getReciprocalLatticeVectorsWithinRadius(
- const kvector_t& input_vector, double radius) const
+void Lattice::getReciprocalLatticeVectorsWithinRadius(
+ const kvector_t& input_vector, double radius, std::vector<kvector_t> &result) const
{
if (!m_cache_ok) {
initialize();
}
Coordinate3D<int> nearest_coords = getNearestReciprocalLatticeVectorCoordinates(input_vector);
- return getVectorsWithinRadius(input_vector, nearest_coords, radius, m_b1, m_b2, m_b3, m_a1, m_a2, m_a3);
+ getVectorsWithinRadius(input_vector, nearest_coords, radius, m_b1, m_b2, m_b3, m_a1, m_a2, m_a3, result);
}
+
+
std::vector<double> Lattice::collectBraggAngles(size_t size, double max_radius,
const TRange<double>& phi_range, const TRange<double>& z_range) const
{
@@ -118,7 +142,9 @@ std::vector<double> Lattice::collectBraggAngles(size_t size, double max_radius,
max_radius *= (double)size/max_nbr_angles;
}
double radius = std::max(max_radius, z_range.getMax());
- std::vector<kvector_t> rec_vectors = getReciprocalLatticeVectorsWithinRadius(kvector_t(0.0, 0.0, 0.0), radius);
+ //std::vector<kvector_t> rec_vectors = getReciprocalLatticeVectorsWithinRadius(kvector_t(0.0, 0.0, 0.0), radius);
+ std::vector<kvector_t> rec_vectors;
+ getReciprocalLatticeVectorsWithinRadius(kvector_t(0.0, 0.0, 0.0), radius, rec_vectors);
for (size_t i=0; i<rec_vectors.size(); ++i) {
kvector_t rvec = rec_vectors[i];
double phi = rvec.phi();
@@ -157,24 +183,64 @@ void Lattice::computeReciprocalVectors() const
m_b3 = 2*M_PI/DotProduct(m_a3, a12)*a12;
}
-std::vector<kvector_t> Lattice::getVectorsWithinRadius(const kvector_t &input_vector,
+//std::vector<kvector_t> Lattice::getVectorsWithinRadius(const kvector_t &input_vector,
+// const Coordinate3D<int> &nearest_coords, double radius, const kvector_t& v1,
+// const kvector_t& v2, const kvector_t& v3, const kvector_t& rec1,
+// const kvector_t& rec2, const kvector_t& rec3) const
+//{
+// int max_X = (int)std::floor( rec1.mag()*radius/(2*M_PI) );
+// int max_Y = (int)std::floor( rec2.mag()*radius/(2*M_PI) );
+// int max_Z = (int)std::floor( rec3.mag()*radius/(2*M_PI) );
+
+// std::vector<kvector_t> result;
+// Coordinate3D<int> coords(0,0,0);
+// for (int index_X = -max_X; index_X <= max_X; ++index_X)
+// {
+// coords[0] = index_X + nearest_coords[0];
+// for (int index_Y = -max_Y; index_Y <= max_Y; ++index_Y)
+// {
+// coords[1] = index_Y + nearest_coords[1];
+// for (int index_Z = -max_Z; index_Z <= max_Z; ++index_Z)
+// {
+// coords[2] = index_Z + nearest_coords[2];
+//// Coordinate3D<int> coords(index_X + nearest_coords[0],
+//// index_Y + nearest_coords[1], index_Z + nearest_coords[2]);
+// if (mp_selection_rule && !mp_selection_rule->coordinateSelected(coords)) continue;
+// kvector_t latticePoint = coords[0]*v1 + coords[1]*v2 + coords[2]*v3;
+// if ((latticePoint - input_vector).mag() <= radius)
+// {
+// result.push_back(latticePoint);
+// }
+// }
+// }
+// }
+// return result;
+//}
+
+
+void Lattice::getVectorsWithinRadius(const kvector_t &input_vector,
const Coordinate3D<int> &nearest_coords, double radius, const kvector_t& v1,
const kvector_t& v2, const kvector_t& v3, const kvector_t& rec1,
- const kvector_t& rec2, const kvector_t& rec3) const
+ const kvector_t& rec2, const kvector_t& rec3, std::vector<kvector_t> &result) const
{
int max_X = (int)std::floor( rec1.mag()*radius/(2*M_PI) );
int max_Y = (int)std::floor( rec2.mag()*radius/(2*M_PI) );
int max_Z = (int)std::floor( rec3.mag()*radius/(2*M_PI) );
- std::vector<kvector_t> result;
+// std::vector<kvector_t> result;
+ result.clear();
+ Coordinate3D<int> coords(0,0,0);
for (int index_X = -max_X; index_X <= max_X; ++index_X)
{
+ coords[0] = index_X + nearest_coords[0];
for (int index_Y = -max_Y; index_Y <= max_Y; ++index_Y)
{
+ coords[1] = index_Y + nearest_coords[1];
for (int index_Z = -max_Z; index_Z <= max_Z; ++index_Z)
{
- Coordinate3D<int> coords(index_X + nearest_coords[0],
- index_Y + nearest_coords[1], index_Z + nearest_coords[2]);
+ coords[2] = index_Z + nearest_coords[2];
+// Coordinate3D<int> coords(index_X + nearest_coords[0],
+// index_Y + nearest_coords[1], index_Z + nearest_coords[2]);
if (mp_selection_rule && !mp_selection_rule->coordinateSelected(coords)) continue;
kvector_t latticePoint = coords[0]*v1 + coords[1]*v2 + coords[2]*v3;
if ((latticePoint - input_vector).mag() <= radius)
@@ -184,9 +250,11 @@ std::vector<kvector_t> Lattice::getVectorsWithinRadius(const kvector_t &input_ve
}
}
}
- return result;
+// return result;
}
+
+
void Lattice::computeInverseLatticeVectors() const
{
computeInverseVectors(m_a1, m_a2, m_a3, m_amin1, m_amin2, m_amin3);
diff --git a/Core/Tools/src/DoubleToComplexInterpolatingFunction.cpp b/Core/Tools/src/DoubleToComplexInterpolatingFunction.cpp
index ec04cfa5348a998d0bce53ea67876789ff5fce3d..5f441c0c711428c537f82f7dc245799f37c42f8b 100644
--- a/Core/Tools/src/DoubleToComplexInterpolatingFunction.cpp
+++ b/Core/Tools/src/DoubleToComplexInterpolatingFunction.cpp
@@ -42,13 +42,21 @@ complex_t DoubleToComplexInterpolatingFunction::evaluate(double value)
}
if (value < m_lower_limit) value = m_lower_limit;
else if (value > m_upper_limit) value = m_upper_limit;
- std::map<double, complex_t>::const_iterator found_it = m_value_map.find(value);
- if (found_it != m_value_map.end()) {
- return found_it->second;
- }
+
+// std::map<double, complex_t>::const_iterator found_it = m_value_map.find(value);
+// if (found_it != m_value_map.end()) {
+// return found_it->second;
+// }
+// std::map<double, complex_t>::const_iterator lower_it = m_value_map.lower_bound(value);
+// --lower_it;
+// std::map<double, complex_t>::const_iterator upper_it = m_value_map.upper_bound(value);
+
std::map<double, complex_t>::const_iterator lower_it = m_value_map.lower_bound(value);
+ if( (*lower_it).first == value ) {
+ return (*lower_it).second;
+ }
+ std::map<double, complex_t>::const_iterator upper_it = lower_it;
--lower_it;
- std::map<double, complex_t>::const_iterator upper_it = m_value_map.upper_bound(value);
double interpolating_factor = (value - (*lower_it).first)/((*upper_it).first-(*lower_it).first);
if(m_interpolating_mode == Nearest) {
diff --git a/Examples/Performance/perf_history.txt b/Examples/Performance/perf_history.txt
index 758e94b3e0dbf197b4f8faa624be359c9204d93f..4013b523bd39a35f5aefb75b605da7a0d091da37 100644
--- a/Examples/Performance/perf_history.txt
+++ b/Examples/Performance/perf_history.txt
@@ -85,4 +85,21 @@
2012-09-19 15:59:04 | jcnsopc73 | macosx64, 2800 MHz | 81300.8 | 4.65116 | 4.13223 | 0.90497 |
2012-09-19 16:00:24 | jcnsopc73 | macosx64, 2800 MHz | 81967.2 | 4.662 | 4.08163 | 0.89686 |
-
+# after DoubleToComplexInterpolating function
+2012-09-20 13:11:07 | jcnsopc73 | macosx64, 2800 MHz | 81300.8 | 4.80769 | 4.24628 | 0.91324 |
+2012-09-20 13:52:36 | jcnsopc73 | macosx64, 2800 MHz | 80645.2 | 4.77327 | 4.22833 | 0.90497 |
+
+# minor improvement in Lattice (debug=off)
+# added coords3d
+2012-09-20 14:17:58 | jcnsopc73 | macosx64, 2800 MHz | 79051.4 | 4.80769 | 4.22833 | 0.91743 |
+# function put result in vector
+2012-09-20 14:26:37 | jcnsopc73 | macosx64, 2800 MHz | 81632.7 | 4.75059 | 4.158 | 0.92592 |
+2012-09-20 14:26:58 | jcnsopc73 | macosx64, 2800 MHz | 80645.2 | 4.72813 | 4.13223 | 0.92592 |
+# debug=on
+2012-09-20 14:57:17 | jcnsopc73 | macosx64, 2800 MHz | 253165 | 14.8148 | 14.4928 | 4.25532 |
+2012-09-20 14:57:58 | jcnsopc73 | macosx64, 2800 MHz | 266667 | 14.5985 | 14.7059 | 4.25532 |
+2012-09-20 15:07:28 | jcnsopc73 | macosx64, 2800 MHz | 243902 | 13.8889 | 13.986 | 8 |
+2012-09-20 15:07:59 | jcnsopc73 | macosx64, 2800 MHz | 250000 | 14.1844 | 13.7931 | 28.5714 |
+2012-09-20 15:09:33 | jcnsopc73 | macosx64, 2800 MHz | 240964 | 13.7931 | 13.6986 | 6.45161 |
+2012-09-20 15:10:48 | jcnsopc73 | macosx64, 2800 MHz | 243902 | 14.1844 | 13.5135 | 3.84615 |
+2012-09-20 15:11:03 | jcnsopc73 | macosx64, 2800 MHz | 250000 | 14.1844 | 13.8889 | 4 |