Update Colvars library to version 2023-05-01
This update consists exclusively of bugfixes or maintenance-related changes. The following is a list of pull requests in the Colvars repository since the previous update to LAMMPS: - 532 Add XYZ trajectory reading feature https://github.com/Colvars/colvars/pull/532 (@jhenin, @giacomofiorin) - 531 Delete objects quietly, unless explicitly requested via script (including VMD) https://github.com/Colvars/colvars/pull/531 (@giacomofiorin) - 530 Append newline to log and error messages if not already present https://github.com/Colvars/colvars/pull/530 (@giacomofiorin) - 528 Forward-declare OpenMP lock https://github.com/Colvars/colvars/pull/528 (@giacomofiorin) - 527 Remove unneeded STL container https://github.com/Colvars/colvars/pull/527 (@giacomofiorin) - 526 Allow collecting configuration files and strings before setting up interface https://github.com/Colvars/colvars/pull/526 (@giacomofiorin, @jhenin) - 523 Fallback to linearCombination when customFunction is missing in customColvar https://github.com/Colvars/colvars/pull/523 (@HanatoK, @giacomofiorin) - 522 Use iostream::fail() to check for I/O error https://github.com/Colvars/colvars/pull/522 (@jhenin) - 520 Fix ref count https://github.com/Colvars/colvars/pull/520 (@giacomofiorin) - 513 Set target temperature through a common code path https://github.com/Colvars/colvars/pull/513 (@giacomofiorin, @jhenin) - 509 Safer detection of Windows with recent Microsoft Visual Studio versions https://github.com/Colvars/colvars/pull/509 (@akohlmey) - 508 Update LAMMPS patching method to reflect Lepton availability https://github.com/Colvars/colvars/pull/508 (@giacomofiorin) - 497 Increase the precision of write_multicol https://github.com/Colvars/colvars/pull/497 (@HanatoK) - 496 Only perform MTS automatic enable/disable for timeStepFactor > 1 https://github.com/Colvars/colvars/pull/496 (@giacomofiorin) - 493 Remove unused branch of quaternion input function https://github.com/Colvars/colvars/pull/493 (@giacomofiorin) - 489 Ensure there are spaces between the fields in the header https://github.com/Colvars/colvars/pull/489 (@HanatoK) - 487 Use map of output streams, and return references to its elements https://github.com/Colvars/colvars/pull/487 (@giacomofiorin, @jhenin) - 486 Remember first step of moving restraint https://github.com/Colvars/colvars/pull/486 (@jhenin) - 485 Add decoupling option for moving restraints https://github.com/Colvars/colvars/pull/485 (@jhenin) - 483 Update Lepton via patching procedure https://github.com/Colvars/colvars/pull/483 (@giacomofiorin) - 481 Make file-reading operations of input data abstractable https://github.com/Colvars/colvars/pull/481 (@giacomofiorin) Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin
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@ -12,6 +12,7 @@
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#include <cmath>
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#include <cstdlib>
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#include <limits>
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#include <fstream>
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#include "colvarmodule.h"
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#include "colvarvalue.h"
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@ -426,9 +427,8 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) {
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std::string path_filename;
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get_keyval(conf, "pathFile", path_filename);
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cvm::log(std::string("Reading path file: ") + path_filename + std::string("\n"));
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std::ifstream ifs_path(path_filename);
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if (!ifs_path.is_open()) {
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cvm::error("Error: failed to open path file.\n");
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auto &ifs_path = cvm::main()->proxy->input_stream(path_filename);
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if (!ifs_path) {
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return;
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}
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std::string line;
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@ -459,6 +459,7 @@ colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) {
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++total_reference_frames;
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}
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}
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cvm::main()->proxy->close_input_stream(path_filename);
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if (total_reference_frames <= 1) {
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cvm::error("Error: there is only 1 or 0 reference frame, which doesn't constitute a path.\n");
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return;
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