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modernize calc_sgsmooth() and related functions and classes

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This commit is contained in:
Axel Kohlmeyer
2025-07-02 22:57:39 -04:00
parent 705fc2aaf7
commit 4316267cc8
1 changed files with 67 additions and 64 deletions
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131
tools/lammps-gui/chartviewer.cpp
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@ -591,59 +591,23 @@ void ChartViewer::set_ylabel(const QString &ylabel)
yaxis->setTitleText(ylabel);
}
/* -------------------------------------------------------------------- */
// local implementation of Savitzky-Golay filter
// update smooth plot data
static QList<QPointF> calc_sgsmooth(const QList<QPointF> &input, const int window, const int order);
void ChartViewer::update_smooth()
{
QSettings settings;
settings.beginGroup("charts");
int rawidx = settings.value("rawbrush", 1).toInt();
int smoothidx = settings.value("smoothbrush", 2).toInt();
if ((rawidx < 0) || (rawidx >= mybrushes.size())) rawidx = 0;
if ((smoothidx < 0) || (smoothidx >= mybrushes.size())) smoothidx = 0;
settings.endGroup();
auto allseries = chart->series();
if (do_raw) {
// add raw data if not in chart
if (!allseries.contains(series)) {
series->setPen(QPen(mybrushes[rawidx], 3, Qt::SolidLine, Qt::RoundCap));
chart->addSeries(series);
series->attachAxis(xaxis);
series->attachAxis(yaxis);
}
}
if (do_smooth) {
if (series->count() > (2 * window)) {
if (!smooth) {
smooth = new QLineSeries;
smooth->setPen(QPen(mybrushes[smoothidx], 3, Qt::SolidLine, Qt::RoundCap));
chart->addSeries(smooth);
smooth->attachAxis(xaxis);
smooth->attachAxis(yaxis);
}
smooth->replace(calc_sgsmooth(series->points(), window, order));
}
}
}
namespace {
//! default convergence
static constexpr double TINY_FLOAT = 1.0e-300;
constexpr double TINY_FLOAT = 1.0e-300;
//! comfortable array of doubles
typedef std::vector<double> float_vect;
//! comfortable array of ints;
typedef std::vector<int> int_vect;
//! array of doubles
using float_vect = std::vector<double>;
//! array of ints;
using int_vect = std::vector<int>;
// forward declaration
float_vect sg_smooth(const float_vect &v, const int w, const int deg);
// savitzky golay smoothing.
static float_vect sg_smooth(const float_vect &v, const int w, const int deg);
QList<QPointF> calc_sgsmooth(const QList<QPointF> &input, int window, int order)
{
const int ndat = input.count();
@ -677,13 +641,15 @@ QList<QPointF> calc_sgsmooth(const QList<QPointF> &input, int window, int order)
* \brief two dimensional floating point array
*/
class float_mat : public std::vector<float_vect> {
private:
//! disable the default constructor
explicit float_mat() {};
//! disable assignment operator until it is implemented.
float_mat &operator=(const float_mat &) { return *this; };
public:
// disable selected default constructors and assignment operators
float_mat() = delete;
float_mat(float_mat &&) = default;
~float_mat() = default;
float_mat &operator=(const float_mat &) = delete;
float_mat &operator=(float_mat &&) = delete;
//! constructor with sizes
float_mat(const std::size_t rows, const std::size_t cols, const double def = 0.0);
//! copy constructor for matrix
@ -691,9 +657,6 @@ public:
//! copy constructor for vector
float_mat(const float_vect &v);
//! use default destructor
// ~float_mat() {};
//! get size
int nr_rows(void) const { return size(); };
//! get size
@ -780,8 +743,8 @@ void permute(float_mat &A, int_vect &idx)
* scaling information in the vector scale. The map of swapped indices is
* recorded in swp. The return value is +1 or -1 depending on whether the
* number of row swaps was even or odd respectively. */
static int partial_pivot(float_mat &A, const std::size_t row, const std::size_t col,
float_vect &scale, int_vect &idx, double tol)
int partial_pivot(float_mat &A, const std::size_t row, const std::size_t col, float_vect &scale,
int_vect &idx, double tol)
{
if (tol <= 0.0) tol = TINY_FLOAT;
@ -824,7 +787,7 @@ static int partial_pivot(float_mat &A, const std::size_t row, const std::size_t
* assumed to be 1. Note that the lower triangular elements are never
* checked, so this function is valid to use after a LU-decomposition in
* place. A is not modified, and the solution, b, is returned in a. */
static void lu_backsubst(float_mat &A, float_mat &a, bool diag = false)
void lu_backsubst(float_mat &A, float_mat &a, bool diag = false)
{
for (int r = (A.nr_rows() - 1); r >= 0; --r) {
for (int c = (A.nr_cols() - 1); c > r; --c) {
@ -847,7 +810,7 @@ static void lu_backsubst(float_mat &A, float_mat &a, bool diag = false)
* assumed to be 1. Note that the upper triangular elements are never
* checked, so this function is valid to use after a LU-decomposition in
* place. A is not modified, and the solution, b, is returned in a. */
static void lu_forwsubst(float_mat &A, float_mat &a, bool diag = true)
void lu_forwsubst(float_mat &A, float_mat &a, bool diag = true)
{
for (int r = 0; r < A.nr_rows(); ++r) {
for (int c = 0; c < r; ++c) {
@ -870,7 +833,7 @@ static void lu_forwsubst(float_mat &A, float_mat &a, bool diag = true)
* depending on whether the number of row swaps was even or odd
* respectively. idx must be preinitialized to a valid set of indices
* (e.g., {1,2, ... ,A.nr_rows()}). */
static int lu_factorize(float_mat &A, int_vect &idx, double tol = TINY_FLOAT)
int lu_factorize(float_mat &A, int_vect &idx, double tol = TINY_FLOAT)
{
if (tol <= 0.0) tol = TINY_FLOAT;
#if 0
@ -914,7 +877,7 @@ static int lu_factorize(float_mat &A, int_vect &idx, double tol = TINY_FLOAT)
/*! \brief Solve a system of linear equations.
* Solves the inhomogeneous matrix problem with lu-decomposition. Note that
* inversion may be accomplished by setting a to the identity_matrix. */
static float_mat lin_solve(const float_mat &A, const float_mat &a, double tol = TINY_FLOAT)
float_mat lin_solve(const float_mat &A, const float_mat &a, double tol = TINY_FLOAT)
{
float_mat B(A);
float_mat b(a);
@ -935,7 +898,7 @@ static float_mat lin_solve(const float_mat &A, const float_mat &a, double tol =
///////////////////////
//! Returns the inverse of a matrix using LU-decomposition.
static float_mat invert(const float_mat &A)
float_mat invert(const float_mat &A)
{
const int n = A.size();
float_mat E(n, n, 0.0);
@ -949,7 +912,7 @@ static float_mat invert(const float_mat &A)
}
//! returns the transposed matrix.
static float_mat transpose(const float_mat &a)
float_mat transpose(const float_mat &a)
{
float_mat res(a.nr_cols(), a.nr_rows());
@ -984,7 +947,7 @@ float_mat operator*(const float_mat &a, const float_mat &b)
}
//! calculate savitzky golay coefficients.
static float_vect sg_coeff(const float_vect &b, const std::size_t deg)
float_vect sg_coeff(const float_vect &b, const std::size_t deg)
{
const std::size_t rows(b.size());
const std::size_t cols(deg + 1);
@ -1076,6 +1039,46 @@ float_vect sg_smooth(const float_vect &v, const int width, const int deg)
}
return res;
}
} // namespace
/* -------------------------------------------------------------------- */
// update smooth plot data
void ChartViewer::update_smooth()
{
QSettings settings;
settings.beginGroup("charts");
int rawidx = settings.value("rawbrush", 1).toInt();
int smoothidx = settings.value("smoothbrush", 2).toInt();
if ((rawidx < 0) || (rawidx >= mybrushes.size())) rawidx = 0;
if ((smoothidx < 0) || (smoothidx >= mybrushes.size())) smoothidx = 0;
settings.endGroup();
auto allseries = chart->series();
if (do_raw) {
// add raw data if not in chart
if (!allseries.contains(series)) {
series->setPen(QPen(mybrushes[rawidx], 3, Qt::SolidLine, Qt::RoundCap));
chart->addSeries(series);
series->attachAxis(xaxis);
series->attachAxis(yaxis);
}
}
if (do_smooth) {
if (series->count() > (2 * window)) {
if (!smooth) {
smooth = new QLineSeries;
smooth->setPen(QPen(mybrushes[smoothidx], 3, Qt::SolidLine, Qt::RoundCap));
chart->addSeries(smooth);
smooth->attachAxis(xaxis);
smooth->attachAxis(yaxis);
}
smooth->replace(calc_sgsmooth(series->points(), window, order));
}
}
}
// Local Variables:
// c-basic-offset: 4