precompute kernel parameters

levo-str · levo-str · commit f3117b3375cf · 2025-12-18T15:16:49.000+01:00
diff --git a/src/colvargrid.h b/src/colvargrid.h
@@ -1655,7 +1655,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         kernel_params = smoothing;
         inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
         cutoff = cutoff_factor * smoothing; // take like floor()
-        for (int i = 0; i < nd; i++) {
+        for (size_t i = 0; i < nd; i++) {
           cutoff = std::min(cutoff, nx[i]/2);
         }
         kernel_params_computed = true;

Original file line number	Diff line number	Diff line change
`@@ -1655,7 +1655,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>`
`1655`	`1655`	`kernel_params = smoothing;`
`1656`	`1656`	`inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));`
`1657`	`1657`	`cutoff = cutoff_factor * smoothing; // take like floor()`
`1658`		`- for (int i = 0; i < nd; i++) {`
	`1658`	`+ for (size_t i = 0; i < nd; i++) {`
`1659`	`1659`	`cutoff = std::min(cutoff, nx[i]/2);`
`1660`	`1660`	`}`
`1661`	`1661`	`kernel_params_computed = true;`