CVManager.h

 
#pragma once
 
#include "CollectiveVariable.h"
#include "Drivers/DriverException.h"
#include "Validator/Requirement.h"
#include <vector>
 
namespace SSAGES
{
 
    class CVManager
    {
    private:
    std::vector<CollectiveVariable*> cvs_;
 
    static std::map<std::string, unsigned int> cvmap_;
 
    public:
        CVManager() = default;
 
 
        void AddCV(CollectiveVariable* cv)
        {
            if(std::find(cvs_.begin(), cvs_.end(), cv) == cvs_.end())
                cvs_.push_back(cv);
        }
 
 
        void ClearCVs()
        {
            for(auto& cv : cvs_)
                delete cv;
            cvs_.clear();
        }
 
 
        CVList GetCVs(const std::vector<unsigned int>& mask = std::vector<unsigned int>()) const
        {
            if(mask.empty())
                return cvs_;
 
            // Pack from mask.
            std::vector<CollectiveVariable*> cvs;
            for(auto& i : mask)
                cvs.push_back(cvs_[i]);
 
            return cvs;
        }
 
 
        static void AddCVtoMap(const std::string& name, unsigned int id)
        {
            cvmap_[name] = id;
        }
 
 
        static int LookupCV(const Json::Value& cv, const std::string& path)
        {
            int id = -1;
            if (cv.isString())
            {
                auto name = cv.asString();
                if(cvmap_.find(name) == cvmap_.end())
                {
                    throw BuildException({path + ": CV mask name \"" + name + "\" does not exist."});
                }
                id = cvmap_.at(name);
            }
            else if(cv.isIntegral())
            {
                id = cv.asInt();
                if(id < 0 || id >= static_cast<int>(cvmap_.size()))
                {
                    throw BuildException({path + ": CV mask index of " + std::to_string(id) + " does not exist. " +
                                          "Index must be nonnegative and less than " + std::to_string(cvmap_.size()) + "."});
                }
            }
            else
            {
                throw BuildException({path + ": CV mask must contain strings or nonnegative integers."});
            }
 
            return id;
        }
 
        ~CVManager()
        {
            for(auto& cv : cvs_)
                delete cv;
        }
    };
}