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Update Colvars library to version 2024-06-04

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This commit is contained in:
Giacomo Fiorin
2024-08-06 01:07:43 +02:00
parent 278accd9ea
commit 133dee9ac1
74 changed files with 7343 additions and 4676 deletions
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7
lib/colvars/colvarproxy_system.cpp
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@ -18,6 +18,7 @@ colvarproxy_system::colvarproxy_system()
{
angstrom_value_ = 0.0;
kcal_mol_value_ = 0.0;
timestep_ = 1.0;
target_temperature_ = 0.0;
boltzmann_ = 0.001987191; // Default: kcal/mol/K
boundaries_type = boundaries_unsupported;
@ -46,10 +47,10 @@ int colvarproxy_system::set_target_temperature(cvm::real T)
}
cvm::real colvarproxy_system::dt()
int colvarproxy_system::set_integration_timestep(cvm::real dt)
{
// TODO define, document and implement a user method to set the value of this
return 1.0;
timestep_ = dt;
return COLVARS_OK;
}