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Remove last instance of #include <iostream> in widely included header
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giacomofiorin committed Sep 9, 2023
1 parent 565af1c commit 8bdfd17
Showing 1 changed file with 12 additions and 8 deletions.
20 changes: 12 additions & 8 deletions src/colvar_geometricpath.h
Original file line number Diff line number Diff line change
Expand Up @@ -8,13 +8,13 @@
// Colvars repository at GitHub.


#include "colvarmodule.h"

#include <vector>
#include <cmath>
#include <algorithm>
#include <cmath>
#include <string>
#include <iostream>
#include <vector>

#include "colvarmodule.h"


namespace GeometricPathCV {

Expand Down Expand Up @@ -172,10 +172,14 @@ void GeometricPathBase<element_type, scalar_type, path_type>::determineClosestFr
sign = -1;
}
if (cvm::fabs(static_cast<long>(frame_index[0]) - static_cast<long>(frame_index[1])) > 1) {
std::cout << "Warning: Geometrical pathCV relies on the assumption that the second closest frame is the neighbouring frame\n";
std::cout << " Please check your configuration or increase restraint on z(σ)\n";
std::string message(
"Warning: Geometrical pathCV relies on the assumption that the second closest frame is "
"the neighbouring frame\n"
" Please check your configuration or increase restraint on z(σ)\n");
for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) {
std::cout << "Frame index: " << frame_index[i_frame] << " ; optimal RMSD = " << frame_distances[frame_index[i_frame]] << "\n";
message += "Frame index: " + cvm::to_str(frame_index[i_frame]) +
" ; optimal RMSD = " + cvm::to_str(frame_distances[frame_index[i_frame]]) +
"\n";
}
}
min_frame_index_1 = frame_index[0]; // s_m
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