source: src/Parser/MpqcParser_Parameters.cpp@ 963321a

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2010 University of Bonn. All rights reserved.
 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
 */

/*
 * MpqcParser_Parameters.cpp
 *
 *  Created on: Feb 3, 2011
 *      Author: heber
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <iostream>
#include <boost/tokenizer.hpp>
#include <string>

#include "CodePatterns/MemDebug.hpp"

#include "CodePatterns/Log.hpp"
#include "CodePatterns/Verbose.hpp"

#include "MpqcParser.hpp"

#include "MpqcParser_Parameters.hpp"


using boost::any_cast;

MpqcParser_Parameters::MpqcParser_Parameters()
{
  // add all known basis
  initBasis();

  // add all theory names
  TheoryNames[CLHF]="CLHF";
  TheoryNames[CLKS]="CLKS";
  TheoryNames[MBPT2]="MBPT2";
  TheoryNames[MBPT2_R12]="MBPT2_R12";

  {
    // TODO: throw exception instead of eLog()
    std::pair<TheoryLookupType::iterator, bool> inserter;
    for (TheoryNamesType::iterator iter = TheoryNames.begin();
        iter != TheoryNames.end();
        ++iter) {
      inserter = TheoryLookup.insert( make_pair(iter->second, iter->first) );
      if (!inserter.second)
        DoeLog(0) && (eLog() << Verbose(0)
            << "MpqcParser_Parameters::MpqcParser_Parameters() - Theory name already present: "
            << (inserter.first)->second << " and " << iter->first << "!"
            << std::endl);
    }
  }

  // add all integration names
  IntegrationNames[IntegralCints] = "IntegralCints";
  {
    // TODO: throw exception instead of eLog()
    std::pair<IntegrationLookupType::iterator, bool> inserter;
    for (IntegrationNamesType::iterator iter = IntegrationNames.begin();
        iter != IntegrationNames.end();
        ++iter) {
      inserter = IntegrationLookup.insert( make_pair(iter->second, iter->first) );
      if (!inserter.second)
        DoeLog(0) && (eLog() << Verbose(0)
            << "MpqcParser_Parameters::MpqcParser_Parameters() - Integration name already present: "
            << (inserter.first)->second << " and " << iter->first << "!"
            << std::endl);
    }
  }

  // have names for all parmaters
  ParamNames[hessianParam] = "Hessian";
  ParamNames[savestateParam] = "savestate";
  ParamNames[do_gradientParam] = "do_gradient";
  ParamNames[maxiterParam] = "maxiter";
  ParamNames[memoryParam] = "memory";
  ParamNames[stdapproxParam] = "stdapprox";
  ParamNames[nfzcParam] = "nfzc";
  ParamNames[basisParam] = "basis";
  ParamNames[aux_basisParam] = "aux_basis";
  ParamNames[integrationParam] = "integration";
  ParamNames[theoryParam] = "theory";

  {
    // TODO: throw exception instead of eLog()
    std::pair<ParamLookupType::iterator, bool> inserter;
    for (ParamNamesType::iterator iter = ParamNames.begin();
        iter != ParamNames.end();
        ++iter) {
      inserter = ParamLookup.insert( make_pair(iter->second, iter->first) );
      if (!inserter.second)
        DoeLog(0) && (eLog() << Verbose(0)
            << "MpqcParser_Parameters::MpqcParser_Parameters() - parameter name already present: "
            << (inserter.first)->second << " and " << iter->first << "!"
            << std::endl);
    }
  }

  initParameters();
}

void MpqcParser_Parameters::initParameters()
{
        appendParameter(hessianParam, bool(false));
        appendParameter(savestateParam, bool(false));
        appendParameter(do_gradientParam, bool(true));
        appendParameter(maxiterParam, int(1000));
        appendParameter(memoryParam, int(16000000));
        appendParameter(stdapproxParam, std::string("A'"));
        appendParameter(nfzcParam, int(1));
        appendParameter(basisParam, std::string("3-21G"));
        appendParameter(aux_basisParam, std::string("aug-cc-pVDZ"));
        appendParameter(integrationParam, IntegralCints);
        appendParameter(theoryParam, MBPT2);
}

MpqcParser_Parameters::~MpqcParser_Parameters()
{}

std::ostream & operator << (std::ostream& ost, MpqcParser_Parameters const &_mpqc_params)
{
  // this is ugly, but with boost::any to safeguard const-ness is plain impossible
  MpqcParser_Parameters &mpqc_params = const_cast<MpqcParser_Parameters &>(_mpqc_params);
  std::ostringstream output;
  output << "Hessian=" << mpqc_params.getBool(MpqcParser_Parameters::hessianParam) << ";";
  output << "savestate=" << mpqc_params.getBool(MpqcParser_Parameters::savestateParam) << ";";
  output << "do_gradient=" << mpqc_params.getBool(MpqcParser_Parameters::do_gradientParam) << ";";
  output << "maxiter=" << mpqc_params.getInt(MpqcParser_Parameters::maxiterParam) << ";";
  output << "memory=" << mpqc_params.getInt(MpqcParser_Parameters::memoryParam) << ";";
  output << "stdapprox=" << mpqc_params.getString(MpqcParser_Parameters::stdapproxParam) << ";";
  output << "nfzc=" << mpqc_params.getInt(MpqcParser_Parameters::nfzcParam) << ";";
  output << "basis=" << mpqc_params.getString(MpqcParser_Parameters::basisParam) << ";";
  output << "aux_basis=" << mpqc_params.getString(MpqcParser_Parameters::aux_basisParam) << ";";
  output << "integration=" << mpqc_params.getString(MpqcParser_Parameters::integrationParam) << ";";
  output << "theory=" << mpqc_params.getString(MpqcParser_Parameters::theoryParam) << ";";
  ost << output.str();
  return ost;
}

std::istream & operator >> (std::istream& ist, MpqcParser_Parameters &params)
{
  typedef boost::tokenizer<boost::char_separator<char> >
      tokenizer;
  boost::char_separator<char> semicolonsep(";");
  boost::char_separator<char> equalitysep(" =");
  std::string line;
  std::getline( ist, line );
  //DoLog(0) && (Log() << Verbose(0) << "INFO: full line of parameters is '" << line << "'" << std::endl);
  tokenizer tokens(line, semicolonsep);
  ASSERT(tokens.begin() != tokens.end(),
      "operator<< on MpqcParser_Parameters - empty string, need at least ';'!");
  for (tokenizer::iterator tok_iter = tokens.begin();
        tok_iter != tokens.end(); ++tok_iter) {
    tokenizer paramtokens(*tok_iter, equalitysep);
    if (paramtokens.begin() != paramtokens.end()) {
      tokenizer::iterator tok_paramiter = paramtokens.begin();
      tokenizer::iterator tok_valueiter = tok_paramiter;
      tokenizer::iterator tok_checkiter = ++tok_valueiter;
      // TODO: throw exception instead of ASSERT
      ASSERT(tok_valueiter == params.end(),
          "operator<< on MpqcParser_Parameters - missing value before ';'!");
      ++tok_checkiter;
      ASSERT(tok_checkiter == params.end(),
          "operator<< on MpqcParser_Parameters - still tokens before ';'!");
      DoLog(0) && (Log() << Verbose(0)
          << "INFO: Token pair is " << *tok_paramiter << "," << *tok_valueiter << std::endl);
      std::stringstream value(*tok_valueiter);

      // TODO: throw exception instead of DoeLog()
      if ((params.haveParam(*tok_paramiter))) {
        params.setter(params.getParam(*tok_paramiter), value);
      } else {
        DoeLog(0) && (eLog() << Verbose(0)
            << *tok_paramiter << " is not a valid parameter name!" << std::endl);
      }
    } else {
      ist.setstate(std::ios::eofbit);
    }
  }
  return ist;
}


/** Sets a desired value in the params from a string.
 *
 * This is due to strict typing of C++ very ugly and boost::any does not make
 * it any better because it offers to functions to use values directly from
 * stringstream. Probably, because value is unknown to is as well and hence
 * the author could not implement it beautifully, so he dropped it altogether.
 * Grrr ....
 *
 * @param _param param to set
 * @param _desired stringstream containing value as next argument
 * @return true - type ok, false - unknown type in params.
 */
bool MpqcParser_Parameters::setter(enum Parameters _param, std::stringstream& _desired) {
  if (_param == integrationParam) {
     std::string tmp;
    _desired >> tmp;
    params[_param] = IntegrationLookup[tmp];
  } else if(_param == theoryParam) {
    std::string tmp;
    _desired >> tmp;
    params[_param] = TheoryLookup[tmp];
  } else if (params[_param].type() == typeid(std::string)) {
    std::string tmp;
    _desired >> tmp;
    params[_param] = tmp;
  } else if (params[_param].type() ==  typeid(int)) {
    int tmp;
    _desired >> tmp;
    params[_param] = tmp;
  } else if (params[_param].type() == typeid(double)) {
    double tmp;
    _desired >> tmp;
    params[_param] = tmp;
  } else if (params[_param].type() == typeid(bool)) {
    std::string tmp;
    _desired >> tmp;
    if (tmp == "yes") {
      params[_param] = bool(true);
    } else if (tmp == "no") {
      params[_param] = bool(false);
    } else {
      DoeLog(0) && (eLog() << Verbose(0)
          << "MpqcParser_Parameters::setter() - unknown boolean key "
          << tmp << "!" << std::endl);
    }
  } else {
    DoeLog(0) && (eLog() << Verbose(0)
        << "MpqcParser_Parameters::setter() - unknown type!" << std::endl);
    return false;
  }
  return true;
}


void MpqcParser_Parameters::setTheory(enum Theory _theory)
{
  // TODO: throw exception instead of eLog()
  try {
    params[theoryParam] = _theory;
  } catch(const boost::bad_any_cast &) {
    DoeLog(0) && (eLog() << Verbose(0)
        << "MpqcParser_Parameters::setTheory() - could not set boolean!" << std::endl);
  }
}

void MpqcParser_Parameters::setIntegration(enum MpqcParser_Parameters::IntegrationMethod _integration){
  // TODO: throw exception instead of eLog()
  try {
    params[integrationParam] = _integration;
  } catch(const boost::bad_any_cast &) {
    DoeLog(0) && (eLog() << Verbose(0)
        << "MpqcParser_Parameters::setIntegration() - could not set boolean!" << std::endl);
  }
}

bool MpqcParser_Parameters::haveParam(std::string _name) const
{
  return ParamLookup.count(_name) != 0;
}

enum MpqcParser_Parameters::Parameters MpqcParser_Parameters::getParam(std::string _name)
{
  return ParamLookup[_name];
}

enum MpqcParser_Parameters::IntegrationMethod MpqcParser_Parameters::getIntegration()
{
  enum IntegrationMethod value;
  // TODO: throw exception instead of eLog()
  try {
    value = boost::any_cast<enum IntegrationMethod>(params[integrationParam]);
  } catch(const boost::bad_any_cast &) {
    DoeLog(0) && (eLog() << Verbose(0)
        << "MpqcParser_Parameters::getIntegration() - could not convert "
        +ParamNames[integrationParam]+" to enum IntegrationMethod!" << std::endl);
  }
  return value;
}

enum MpqcParser_Parameters::Theory MpqcParser_Parameters::getTheory()
{
  enum Theory value;
  // TODO: throw exception instead of eLog()
  try {
    value = boost::any_cast<enum Theory>(params[theoryParam]);
  } catch(const boost::bad_any_cast &) {
    DoeLog(0) && (eLog() << Verbose(0)
        << "MpqcParser_Parameters::getTheory() - could not convert "
        +ParamNames[theoryParam]+" to enum Theory!" << std::endl);
  }
  return value;
}

std::string MpqcParser_Parameters::getString(enum Parameters _param)
{
  std::string value;
  enum IntegrationMethod Iindex;
  enum Theory Tindex;
  bool test;
  switch (_param) {
    case hessianParam:
    case savestateParam:
    case do_gradientParam:
      test = boost::any_cast<bool>(params[_param]);
      if (test)
        value = "yes";
      else
        value = "no";
      break;
    case integrationParam:
      // TODO: throw exception instead of eLog()
      try {
        Iindex = boost::any_cast<enum IntegrationMethod>(params[_param]);
      } catch(const boost::bad_any_cast &) {
        DoeLog(0) && (eLog() << Verbose(0)
            << "MpqcParser_Parameters::getString() - could not convert "
            +ParamNames[_param]+" to string!" << std::endl);
      }
      value = IntegrationNames[Iindex];
      break;
    case theoryParam:
      // TODO: throw exception instead of eLog()
      try {
        Tindex = boost::any_cast<enum Theory>(params[_param]);
      } catch(const boost::bad_any_cast &) {
        DoeLog(0) && (eLog() << Verbose(0)
            << "MpqcParser_Parameters::getString() - could not convert "
            +ParamNames[_param]+" to string!" << std::endl);
      }
      value = TheoryNames[(enum Theory)Tindex];
      break;
    default:
      // TODO: throw exception instead of eLog()
      try {
        value = boost::any_cast<std::string>(params[_param]);
      } catch(const boost::bad_any_cast &) {
        DoeLog(0) && (eLog() << Verbose(0)
            << "MpqcParser_Parameters::getString() - could not convert "
            +ParamNames[_param]+" to string!" << std::endl);
      }
      break;
  }

  return value;
}

int MpqcParser_Parameters::getInt(enum Parameters _param)
{
  int value;
  switch (_param) {
    default:
      // TODO: throw exception instead of eLog()
      try {
        value = boost::any_cast<int>(params[_param]);
      } catch(const boost::bad_any_cast &) {
        DoeLog(0) && (eLog() << Verbose(0)
            << "MpqcParser_Parameters::getInt() - could not convert "
            +ParamNames[_param]+" to int!" << std::endl);
      }
      break;
  }
  return value;
}

double MpqcParser_Parameters::getDouble(enum Parameters _param)
{
  double value;
  // TODO: throw exception instead of eLog()
  try {
    value = boost::any_cast<double>(params[_param]);
  } catch(const boost::bad_any_cast &) {
    DoeLog(0) && (eLog() << Verbose(0)
        << "MpqcParser_Parameters::getDouble() - could not convert "
        +ParamNames[_param]+" to double!" << std::endl);
  }
  return value;
}

bool MpqcParser_Parameters::getBool(enum Parameters _param)
{
  bool value;
  // TODO: throw exception instead of eLog()
  try {
    value = boost::any_cast<bool>(params[_param]);
  } catch(const boost::bad_any_cast &) {
    DoeLog(0) && (eLog() << Verbose(0)
        << "MpqcParser_Parameters::getBool() - could not convert "
        +ParamNames[_param]+" to bool!" << std::endl);
  }
  return value;
}


/** Checks whether all elements in the world also have parameters in the basis.
 *
 * @return true - all elements parametrized, false - at least one element is missing.
 */
bool MpqcParser_Parameters::checkWorldElementsAgainstCurrentBasis() const
{
  DoeLog(0) && (eLog() << Verbose(0)
      << "MpqcParser_Parameters::checkWorldElementsAgainstCurrentBasis() - not implemented yet."
      << std::endl);

  return false;
}