112 lines
2.7 KiB
C++
112 lines
2.7 KiB
C++
// -*- c++ -*-
|
|
|
|
// This file is part of the Collective Variables module (Colvars).
|
|
// The original version of Colvars and its updates are located at:
|
|
// https://github.com/Colvars/colvars
|
|
// Please update all Colvars source files before making any changes.
|
|
// If you wish to distribute your changes, please submit them to the
|
|
// Colvars repository at GitHub.
|
|
|
|
#include <sstream>
|
|
#include <iostream>
|
|
#include <algorithm>
|
|
|
|
#include "colvarmodule.h"
|
|
#include "colvarvalue.h"
|
|
#include "colvarparams.h"
|
|
|
|
|
|
|
|
colvarparams::colvarparams()
|
|
{}
|
|
|
|
|
|
colvarparams::~colvarparams()
|
|
{}
|
|
|
|
|
|
void colvarparams::register_param(std::string const ¶m_name,
|
|
void *param_ptr)
|
|
{
|
|
param_map[param_name] = param_ptr;
|
|
}
|
|
|
|
|
|
void colvarparams::register_param_grad(std::string const ¶m_name,
|
|
colvarvalue *param_grad_ptr)
|
|
{
|
|
param_grad_map[param_name] = param_grad_ptr;
|
|
}
|
|
|
|
|
|
int colvarparams::param_exists(std::string const ¶m_name)
|
|
{
|
|
if (param_map.count(param_name) > 0) {
|
|
return COLVARS_OK;
|
|
}
|
|
return INPUT_ERROR;
|
|
}
|
|
|
|
|
|
std::vector<std::string> colvarparams::get_param_names()
|
|
{
|
|
std::vector<std::string> result;
|
|
for (std::map<std::string, void const *>::const_iterator elem =
|
|
param_map.begin(); elem != param_map.end(); elem++) {
|
|
result.push_back(elem->first);
|
|
}
|
|
return result;
|
|
}
|
|
|
|
|
|
std::vector<std::string> colvarparams::get_param_grad_names()
|
|
{
|
|
std::vector<std::string> result;
|
|
for (std::map<std::string, colvarvalue const *>::const_iterator elem =
|
|
param_grad_map.begin(); elem != param_grad_map.end(); elem++) {
|
|
result.push_back(elem->first);
|
|
}
|
|
return result;
|
|
}
|
|
|
|
|
|
void const *colvarparams::get_param_ptr(std::string const ¶m_name)
|
|
{
|
|
if (param_map.count(param_name) > 0) {
|
|
return param_map[param_name];
|
|
}
|
|
cvm::error("Error: parameter \""+param_name+"\" not found.\n", INPUT_ERROR);
|
|
return NULL;
|
|
}
|
|
|
|
|
|
void const *colvarparams::get_param_grad_ptr(std::string const ¶m_name)
|
|
{
|
|
if (param_grad_map.count(param_name) > 0) {
|
|
return param_grad_map[param_name];
|
|
}
|
|
cvm::error("Error: gradient of parameter \""+param_name+"\" not found.\n",
|
|
INPUT_ERROR);
|
|
return NULL;
|
|
}
|
|
|
|
|
|
cvm::real colvarparams::get_param(std::string const ¶m_name)
|
|
{
|
|
cvm::real const *ptr =
|
|
reinterpret_cast<cvm::real const *>(get_param_ptr(param_name));
|
|
return ptr != NULL ? *ptr : 0.0;
|
|
}
|
|
|
|
|
|
int colvarparams::set_param(std::string const ¶m_name,
|
|
void const *new_value)
|
|
{
|
|
if (param_map.count(param_name) > 0) {
|
|
return cvm::error("Error: parameter \""+param_name+"\" cannot be "
|
|
"modified.\n", COLVARS_NOT_IMPLEMENTED);
|
|
}
|
|
return cvm::error("Error: parameter \""+param_name+"\" not found.\n",
|
|
INPUT_ERROR);
|
|
}
|