colvarscript_commands_colvar.h File Reference

Functions

CVSCRIPT (colvar_addforce,"Apply the given force onto this colvar and return the same\n""force:float or array-Applied force;matches colvar dimensionality", 1, 1,"force:float or array-Applied force;must match colvar dimensionality", std::string const f_str(script->obj_to_str(script->get_colvar_cmd_arg(0, objc, objv)));std::istringstream is(f_str);is.width(cvm::cv_width);is.precision(cvm::cv_prec);colvarvalue force(this_colvar->value());force.is_derivative();if(force.from_simple_string(is.str())!=COLVARS_OK){script->add_error_msg("addforce:error parsing force value");return COLVARSCRIPT_ERROR;}this_colvar->add_bias_force(force);script->set_result_colvarvalue(force);return COLVARS_OK;) CVSCRIPT(colvar_communicateforces

Communicate bias forces from
this colvar to this_colvar communicate_forces ()

CVSCRIPT (colvar_cvcflags,"Enable or disable individual components by setting their active flags", 1, 1,"flags:integer array-Zero/nonzero value disables/enables the CVC", std::string const flags_str(script->obj_to_str(script->get_colvar_cmd_arg(0, objc, objv)));std::istringstream is(flags_str);std::vector< bool > flags;int flag;while(is >> flag){flags.push_back(flag!=0);}int res=this_colvar->set_cvc_flags(flags);if(res!=COLVARS_OK){script->add_error_msg("Error setting CVC flags");return COLVARSCRIPT_ERROR;}script->set_result_str("0");return COLVARS_OK;) CVSCRIPT(colvar_delete

CVSCRIPT (colvar_get,"Get the value of the given feature for this colvar\n""state:1/0-State of the given feature", 1, 1,"feature:string-Name of the feature", return script->proc_features(this_colvar, objc, objv);) CVSCRIPT(colvar_getappliedforce

matches the colvar script set_result_colvarvalue (this_colvar->applied_force())

CVSCRIPT (colvar_resetbiasforce,"Return the total of the forces applied to this colvar", 0, 0,"", this_colvar->reset_bias_force();return COLVARS_OK;) CVSCRIPT(colvar_getatomgroups

Variables

Communicate bias forces from
this colvar to atoms

return COLVARS_OK

Delete this colvar

Delete this along with all
biases that depend on it

Delete this along with all
biases that depend on delete this_colvar

Return the total of the forces
applied to this colvar n force

matches the colvar dimensionality

Return the atom indices used
by this colvar as a list of
lists n groups

Return the atom indices used
by this colvar as a list of
lists n std::string result