214 lines
7.2 KiB
C++
214 lines
7.2 KiB
C++
// -*- c++ -*-
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// This file is part of the Collective Variables module (Colvars).
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// The original version of Colvars and its updates are located at:
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// https://github.com/Colvars/colvars
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// Please update all Colvars source files before making any changes.
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// If you wish to distribute your changes, please submit them to the
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// Colvars repository at GitHub.
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CVSCRIPT(bias_bin,
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"Get the current grid bin index (flattened if more than 1d)\n"
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"bin : integer - Bin index",
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0, 0,
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"",
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script->set_result_int(this_bias->current_bin());
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return COLVARS_OK;
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)
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/// This is deprecated in the context of mwABF; no other known uses
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/// But removing it may break user scripts
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CVSCRIPT(bias_bincount,
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"Get the number of samples at the given grid bin (1D ABF only for now)\n"
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"samples : integer - Number of samples",
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0, 1,
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"index : integer - Grid index; defaults to current bin",
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int index = this_bias->current_bin();
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char const *indexarg =
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script->obj_to_str(script->get_bias_cmd_arg(0, objc, objv));
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if (indexarg) {
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std::string const param(indexarg);
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if (!(std::istringstream(param) >> index)) {
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script->add_error_msg("bincount: error parsing bin index");
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return COLVARSCRIPT_ERROR;
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}
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}
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script->set_result_int(this_bias->bin_count(index));
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return COLVARS_OK;
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)
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CVSCRIPT(bias_local_sample_count,
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"Get the number of samples around the current bin"
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"samples : integer - Number of samples",
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0, 1,
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"radius : integer - Sum over radius bins around current bin",
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int radius = 0;
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char const *arg =
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script->obj_to_str(script->get_bias_cmd_arg(0, objc, objv));
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if (arg) {
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std::string const param(arg);
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if (!(std::istringstream(param) >> radius)) {
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script->add_error_msg("local_sample_count: error parsing radius");
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return COLVARSCRIPT_ERROR;
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}
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}
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script->set_result_str(cvm::to_str(this_bias->local_sample_count(radius)));
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return COLVARS_OK;
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)
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CVSCRIPT(bias_binnum,
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"Get the total number of grid points of this bias (1D ABF only for now)\n"
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"Bins : integer - Number of grid points",
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0, 0,
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"",
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int r = this_bias->bin_num();
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if (r < 0) {
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script->add_error_msg("Error: calling bin_num() for bias " +
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this_bias->name);
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return COLVARSCRIPT_ERROR;
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}
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script->set_result_int(r);
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return COLVARS_OK;
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)
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CVSCRIPT(bias_delete,
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"Delete this bias",
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0, 0,
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"",
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delete this_bias;
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return COLVARS_OK;
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)
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CVSCRIPT(bias_energy,
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"Get the current energy of this bias\n"
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"E : float - Energy value",
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0, 0,
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"",
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script->set_result_real(this_bias->get_energy());
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return COLVARS_OK;
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)
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CVSCRIPT(bias_get,
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"Get the value of the given feature for this bias\n"
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"state : 1/0 - State of the given feature",
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1, 1,
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"feature : string - Name of the feature",
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return script->proc_features(this_bias, objc, objv);
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)
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CVSCRIPT(bias_getconfig,
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"Return the configuration string of this bias\n"
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"conf : string - Current configuration string",
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0, 0,
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"",
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script->set_result_str(this_bias->get_config());
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return COLVARS_OK;
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)
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CVSCRIPT(bias_help,
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"Get a help summary or the help string of one bias subcommand\n"
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"help : string - Help string",
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0, 1,
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"command : string - Get the help string of this specific command",
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unsigned char *const cmdobj =
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script->get_colvar_cmd_arg(0, objc, objv);
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if (this_bias) {
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}
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if (cmdobj) {
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std::string const cmdstr(script->obj_to_str(cmdobj));
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if (cmdstr.size()) {
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script->set_result_str(script->get_command_cmdline_help(colvarscript::use_bias,
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cmdstr));
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return cvm::get_error();
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} else {
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return COLVARSCRIPT_ERROR;
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}
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} else {
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script->set_result_str(script->get_cmdline_help_summary(colvarscript::use_bias));
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return COLVARS_OK;
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}
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)
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CVSCRIPT(bias_load,
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"Load data into this bias",
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1, 1,
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"prefix : string - Read from a file with this name or prefix",
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char const *arg =
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script->obj_to_str(script->get_bias_cmd_arg(0, objc, objv));
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return this_bias->read_state_prefix(std::string(arg));
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)
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CVSCRIPT(bias_loadfromstring,
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"Load state data into this bias from a string",
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1, 1,
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"buffer : string - String buffer containing the state information",
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char const *buffer = script->obj_to_str(script->get_bias_cmd_arg(0, objc, objv));
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return this_bias->read_state_string(buffer);
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)
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CVSCRIPT(bias_save,
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"Save data from this bias into a file with the given prefix",
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1, 1,
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"prefix : string - Prefix for the state file of this bias",
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std::string const prefix =
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cvm::state_file_prefix(script->obj_to_str(script->get_bias_cmd_arg(0, objc, objv)));
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return this_bias->write_state_prefix(prefix);
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)
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CVSCRIPT(bias_savetostring,
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"Save data from this bias into a string and return it\n"
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"state : string - The bias state",
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0, 0,
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"",
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return this_bias->write_state_string(script->modify_str_result());
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)
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CVSCRIPT(bias_set,
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"Set the given feature of this bias to a new value",
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2, 2,
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"feature : string - Name of the feature\n"
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"value : string - String representation of the new feature value",
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return script->proc_features(this_bias, objc, objv);
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)
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CVSCRIPT(bias_share,
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"Share bias information with other replicas (multiple-walker scheme)",
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0, 0,
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"",
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if (this_bias->replica_share() != COLVARS_OK) {
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script->add_error_msg("Error: calling replica_share() for bias " +
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this_bias->name);
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return COLVARSCRIPT_ERROR;
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}
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return COLVARS_OK;
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)
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CVSCRIPT(bias_state,
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"Print a string representation of the feature state of this bias\n"
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"state : string - String representation of the bias features",
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0, 0,
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"",
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this_bias->print_state();
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return COLVARS_OK;
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)
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CVSCRIPT(bias_type,
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"Print the type of this bias object\n"
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"type : string - Type of this bias object (e.g. metadynamics)",
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0, 0,
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"",
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script->set_result_str(this_bias->bias_type);
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return COLVARS_OK;
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)
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CVSCRIPT(bias_update,
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"Recompute this bias and return its up-to-date energy\n"
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"E : float - Energy value",
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0, 0,
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"",
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this_bias->update();
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script->set_result_colvarvalue(this_bias->get_energy());
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return COLVARS_OK;
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)
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