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packages.ufo: change plot style

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This commit is contained in:
陈浩南 2024-09-18 12:29:03 +08:00
parent 45635a522e
commit fa3ef015f0
2 changed files with 8 additions and 23 deletions
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24
packages/ufo/src/plot.cpp
View File

@ -357,32 +357,14 @@ void ufo::plot_point(std::string config_file)
auto plot = []
(
const std::vector<double>& values, const std::string& filename,
const std::vector<double>& x_ticks, const std::vector<std::string>& x_ticklabels, std::size_t y_resolution,
const std::vector<double>& x_ticks, const std::vector<std::string>& x_ticklabels,
const std::optional<double>& aspect_ratio, const std::optional<std::array<std::size_t, 2>>& resolution
)
{
biu::Logger::Guard log;
std::vector<std::vector<double>>
r(y_resolution, std::vector<double>(values.size(), 0)),
g(y_resolution, std::vector<double>(values.size(), 0)),
b(y_resolution, std::vector<double>(values.size(), 0)),
a(y_resolution, std::vector<double>(values.size(), 0));
for (std::size_t i = 0; i < y_resolution; i++) for (std::size_t j = 0; j < values.size(); j++)
{
auto v = values[j];
if (v < 0.05) v = 0;
a[i][j] = v * 100 * 255;
if (a[i][j] > 255) a[i][j] = 255;
r[i][j] = 255 - v * 2 * 255;
if (r[i][j] < 0) r[i][j] = 0;
g[i][j] = 255 - v * 2 * 255;
if (g[i][j] < 0) g[i][j] = 0;
b[i][j] = 255;
}
auto f = matplot::figure(true);
auto ax = f->current_axes();
auto image = ax->image(std::tie(r, g, b));
image->matrix_a(a);
auto image = ax->plot(values);
ax->y_axis().reverse(false);
ax->x_axis().tick_values(x_ticks);
ax->x_axis().tick_length(1);
@ -432,7 +414,7 @@ void ufo::plot_point(std::string config_file)
if (input.OutputPictureFile) plot
(
values, input.OutputPictureFile.value(),
x_ticks, x_ticklabels, 10, input.AspectRatio, input.PictureResolution
x_ticks, x_ticklabels, input.AspectRatio, input.PictureResolution
);
if (input.OutputDataFile)
biu::Hdf5file(input.OutputDataFile.value(), true)

7
packages/ufo/src/unfold.cpp
View File

@ -225,10 +225,13 @@ void ufo::unfold(std::string config_file)
projection_coefficient_on_atoms.emplace();
for (std::size_t i_of_mode = 0; i_of_mode < qpoint_data[i_of_meta_qpoint].ModeData.size(); i_of_mode++)
{
projection_coefficient_on_atoms.value().emplace_back(0);
projection_coefficient_on_atoms->emplace_back(0);
for (auto atom : *selected_atoms)
projection_coefficient_on_atoms.value().back()
projection_coefficient_on_atoms->back()
+= qpoint_data[i_of_meta_qpoint].ModeData[i_of_mode].AtomMovement.row(atom).array().abs2().sum();
projection_coefficient_on_atoms->back() *=
static_cast<double>(qpoint_data[i_of_meta_qpoint].ModeData[i_of_mode].AtomMovement.rows())
/ selected_atoms->size();
}
}