libvotca-tools-dev 1.4.1-2 / usr / include / votca / tools / calculator.h

/*
 *            Copyright 2009-2016 The VOTCA Development Team
 *                       (http://www.votca.org)
 *
 *      Licensed under the Apache License, Version 2.0 (the "License")
 *
 * You may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *              http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */


#ifndef VOTCA_TOOLS_CALCULATOR_H
#define VOTCA_TOOLS_CALCULATOR_H

#include <votca/tools/property.h>
#include <votca/tools/propertyiomanipulator.h>
#include <votca/tools/globals.h>

namespace votca { namespace tools {

/**
 * \brief Base class for all calculators
 * 
 * Calculators are grouped in CalculatorFactories and are run by Threads
 * or Applications. Every calculator has a description (an XML file) installed 
 * in VOTCASHARE which is used to compile HELP and run TESTSUITE. 
 * This XML file also contains default values. 
 * 
 */
class Calculator
{
public:
    Calculator() {}
    virtual ~Calculator() {}
    /**
     * \brief Calculator name
     * 
     * This name is used to register a calculator in a Factory
     * It the name of the XML file with the default calculator options
     * stored in VOTCASHARE 
     * 
     * @return calculator name
     */
    virtual std::string  Identify() = 0;   
    /**
     * \brief reads default options from an XML file in VOTCASHARE
     * 
     * Help files for calculators are installed in the VOTCASHARE folder
     * These files also contain default values (default attribute)
     *  
     */
    void LoadDefaults();
    /**
     * \brief Initializes a calculator from an XML file with options
     * 
     * Options are passed to a calculator by the Application
     * These option overwrite defaults
     *  
     * @param options Property object passed by the application to a calculator 
     */
    virtual void Initialize(votca::tools::Property *options) = 0;  
    /**
     * \brief Sets number of threads to use 
     * 
     * If only one thread is used, this calculator behaves as a master
     * 
     * @param nThreads number of threads running this calculator
     *
     */
    void setnThreads(unsigned int nThreads) { _nThreads = nThreads; _maverick = (_nThreads == 1) ? true : false; }    
    /**
     * \brief Outputs all options of a calculator
     *  
     * @param output stream
     */
    void DisplayOptions( std::ostream &out );
    /**
     * \brief Updates options with default options stored in VOTCASHARE
     *  
     * If a value is not given or tag is not present and at the same time
     * a default value exists in the corresponding XML file in VOTCASHARE
     * a tag is created and/or a default value is assigned to it
     */    
    void UpdateWithDefaults(votca::tools::Property *options,std::string package="tools");
    
protected:

    unsigned int _nThreads;
    bool _maverick;
    
    void AddDefaults( votca::tools::Property &p, votca::tools::Property &defaults );

};

inline void Calculator::LoadDefaults() {
}

inline void Calculator::UpdateWithDefaults(votca::tools::Property *options, std::string package) {
    
    // copy options from the object supplied by the Application
    std::string id = Identify();
    votca::tools::Property _options = options->get( "options." + id );
    
    // add default values if specified in VOTCASHARE
    char *votca_share = getenv("VOTCASHARE");
    if(votca_share == NULL) throw std::runtime_error("VOTCASHARE not set, cannot open help files.");       
    // load the xml description of the calculator (with defaults and test values)
    std::string xmlFile = std::string(getenv("VOTCASHARE"))+std::string("/")
            +package +std::string("/xml/") + id + std::string(".xml");
    
    votca::tools::Property defaults, _defaults;
    votca::tools::load_property_from_xml(_defaults, xmlFile);
    defaults = _defaults.get( "options." + id );
    
    //std::cout << _options;
    //std::cout << defaults;
      
    // if a value not given or a tag not present, provide default values
    AddDefaults( _options, defaults );   
   
     
    // output calculator options
    std::string indent("          "); int level = 1;
    votca::tools::PropertyIOManipulator IndentedText(votca::tools::PropertyIOManipulator::TXT,level,indent);
    if ( tools::globals::verbose ) { 
        std::cout << "\n... ... options\n" << IndentedText << _options << "... ... options\n" << std::flush;
    }
}


inline void Calculator::AddDefaults( votca::tools::Property &p, votca::tools::Property &defaults ) {
     
    for(std::list<votca::tools::Property>::iterator iter = defaults.begin(); iter!=defaults.end(); ++iter) {
        std::string name =  (*iter).path() + "." + (*iter).name();

        votca::tools::Property rootp = *p.begin();
        if  ( (*iter).hasAttribute("default") ) {
            if ( rootp.exists( name ) ) {
                //std::cout << "E " << rootp.value() << std::endl;
                if ( rootp.HasChilds()) rootp.value() = (*iter).value();
            } else {
                //std::cout << "N " << (*iter).name() << std::endl;
                rootp.add((*iter).name(), (*iter).value());
            }
        }
        AddDefaults( p, (*iter) );
    }    
}

}}

#endif /* VOTCA_TOOLS_CALCULATOR_H */