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Slightly nicer (I think) formatting of a few items. #344

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Dec 10, 2024
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Slightly nicer (I think) formatting of a few items. #344

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29 changes: 23 additions & 6 deletions prog/mtz.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -70,7 +70,7 @@ const option::Descriptor Usage[] = {
};

void print_cell_parameters(const char* prefix, const gemmi::UnitCell& cell) {
printf("%s %g %7g %7g %6g %6g %6g\n", prefix,
printf("%s %7g %7g %7g %6g %6g %6g\n", prefix,
cell.a, cell.b, cell.c, cell.alpha, cell.beta, cell.gamma);
}

Expand All @@ -89,8 +89,18 @@ void dump(const Mtz& mtz) {
printf("Number of Batches = %zu\n", mtz.batches.size());
printf("Missing values marked as: %g\n", mtz.valm);
print_cell_parameters("Global Cell (obsolete): ", mtz.cell);
printf("Resolution: %.2f - %.2f A\n",
mtz.resolution_high(), mtz.resolution_low());
if (mtz.resolution_high()<0.5) {
printf("Resolution: %.4f - %.2f A\n",
mtz.resolution_high(), mtz.resolution_low());
}
else if (mtz.resolution_high()<1.0) {
printf("Resolution: %.3f - %.2f A\n",
mtz.resolution_high(), mtz.resolution_low());
}
else {
printf("Resolution: %.2f - %.2f A\n",
mtz.resolution_high(), mtz.resolution_low());
}
printf("Sort Order: %d %d %d %d %d\n",
mtz.sort_order[0], mtz.sort_order[1], mtz.sort_order[2],
mtz.sort_order[3], mtz.sort_order[4]);
Expand All @@ -112,17 +122,24 @@ void dump(const Mtz& mtz) {
}
}
printf("\nHeader info (run with option -s for recalculated statistics):\n");
printf("Column Type Dataset Min Max\n");
// get maximum column size
int col_size = 12;
for (const Mtz::Column& col : mtz.columns) {
if (col.label.length()>col_size) {
col_size = col.label.length();
}
}
printf("\n %-*s Type Dataset Min Max\n",col_size,"Column");
for (const Mtz::Column& col : mtz.columns)
printf("%-12s %c %2d %12.6g %10.6g\n",
printf(" %-*s %c %2d %12.6g %10.6g\n",col_size,
col.label.c_str(), col.type, col.dataset_id,
col.min_value, col.max_value);
if (mtz.history.empty()) {
printf("\nNo history in the file.\n");
} else {
printf("\nHistory (%zu lines):\n", mtz.history.size());
for (const std::string& hline : mtz.history)
printf("%s\n", hline.c_str());
printf(" %s\n", hline.c_str());
}
if (!mtz.batches.empty()) {
int prev_ds_id = -INT_MAX;
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