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update colvars library to version 2015-01-21

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This commit is contained in:
Axel Kohlmeyer
2015-01-21 18:43:15 -05:00
parent ac19c2ea2e
commit 94af385b69
10 changed files with 75 additions and 34 deletions
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8
lib/colvars/colvar.cpp
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@ -987,9 +987,11 @@ void colvar::calc()
}
}
if (tasks[task_system_force]) {
if (tasks[task_system_force] && !tasks[task_extended_lagrangian]) {
// If extended Lagrangian is enabled, system force calculation is trivial
// and done together with integration of the extended coordinate.
if (tasks[task_scripted] && !tasks[task_extended_lagrangian]) {
if (tasks[task_scripted]) {
// TODO see if this could reasonably be done in a generic way
// from generic inverse gradients
cvm::error("System force is not implemented for "
@ -1594,7 +1596,7 @@ int colvar::write_output_files()
if (acf.size()) {
cvm::log("Writing acf to file \""+acf_outfile+"\".\n");
std::ofstream acf_os(acf_outfile.c_str());
cvm::ofstream acf_os(acf_outfile.c_str());
if (! acf_os.good()) {
cvm::error("Cannot open file \""+acf_outfile+"\".\n", FILE_ERROR);
}