src/io/Globals.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#include <stdlib.h>
#include <stdio.h>
#include <string.h>

#include "io/Globals.hpp"
#include "utils/simError.h"
#ifdef IS_MPI
#include "io/mpiBASS.h"
#endif // is_mpi

/*
 * The following section lists all of the defined tokens for the
 * global assignment statements. All are prefixed with a G_ to avoid
 * stepping on any previously defined enumerations. 
 *
 * NOTE: tokens start at 1, 0 is a resrved token number
 */

//required parameters
#define G_FORCEFIELD         1
#define G_NCOMPONENTS        2
#define G_TARGETTEMP         3
#define G_ENSEMBLE           4
#define G_DT                 5
#define G_RUNTIME            6

//optional parameters
#define G_INITIALCONFIG      7
#define G_FINALCONFIG        8
#define G_NMOL               9
#define G_DENSITY           10
#define G_BOX               11
#define G_BOXX              12
#define G_BOXY              13
#define G_BOXZ              14
#define G_SAMPLETIME        15
#define G_STATUSTIME        16
#define G_RCUT              17
#define G_RSW               18
#define G_DIELECTRIC        19
#define G_TEMPSET           20
#define G_THERMALTIME       21
#define G_USEPBC            22
#define G_MIXINGRULE        23
#define G_USERF             24
#define G_TARGETPRESSURE    25
#define G_TAUTHERMOSTAT     26
#define G_TAUBAROSTAT       27
#define G_ZCONSTIME         28
#define G_NZCONSTRAINTS     29
#define G_ZCONSTOL          30
#define G_ZCONSFORCEPOLICY  31
#define G_SEED              32
#define G_RESETTIME         33
#define G_USEINITTIME       34
#define G_USEINIT_XS_STATE  35
#define G_ORTHOBOXTOLERANCE 36
#define G_MINIMIZER         37
#define G_MIN_MAXITER       38
#define G_MIN_WRITEFRQ      39
#define G_MIN_STEPSIZE      40
#define G_MIN_FTOL          41
#define G_MIN_GTOL          42
#define G_MIN_LSTOL         43
#define G_MIN_LSMAXITER     44
#define G_ZCONSGAP          45
#define G_ZCONSFIXTIME      46
#define G_ZCONSUSINGSMD     47
#define G_USE_SOLID_THERM_INT     48
#define G_USE_LIQUID_THERM_INT    49
#define G_THERM_INT_LAMBDA  50
#define G_THERM_INT_K       51
#define G_FORCEFIELD_VARIANT 52
#define G_FORCEFIELD_FILENAME 53
#define G_THERM_INT_DIST_SPRING  54
#define G_THERM_INT_THETA_SPRING 55
#define G_THERM_INT_OMEGA_SPRING 56

Globals::Globals(){
  initalize();
}

Globals::~Globals(){
  int i;
  if( components != NULL ){
    for( i=0; i<n_components; i++ ) delete components[i];
    delete[] components;
  }
}

void Globals::initalize(){
  int i;
  
  components = NULL;
  
  command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD));
  command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS));
  command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP));
  command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE));
  command_table.insert(CommandMapType::value_type("dt", G_DT));
  command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME));
  command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG));
  command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG));
  command_table.insert(CommandMapType::value_type("nMol", G_NMOL));
  command_table.insert(CommandMapType::value_type("density", G_DENSITY));
  command_table.insert(CommandMapType::value_type("box", G_BOX));
  command_table.insert(CommandMapType::value_type("boxX", G_BOXX));
  command_table.insert(CommandMapType::value_type("boxY", G_BOXY));
  command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ));
  command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME));
  command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME));
  command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME));
  command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT));
  command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW));
  command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC));
  command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET));
  command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
  command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
  command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
  command_table.insert(CommandMapType::value_type("useReactionField", G_USERF));
  command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
  command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
  command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
  command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
  command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
  command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
  command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
  command_table.insert(CommandMapType::value_type("seed", G_SEED));
  command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
  command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
  command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
  command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
  command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
  command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
  command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
  command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
  command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
  command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
  command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
  command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
  command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
  command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
  command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
  command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
  command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
  command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
  command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
  command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
  command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
  command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
  command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));


  strcpy( mixingRule,"standard");  //default mixing rules to standard.
  usePBC = 1; //default  periodic boundry conditions to on
  useRF  = 0;
  useInitTime = 0; // default to pull init time from the init file
  useInitXSstate = 0; // default to pull the extended state from the init file
  orthoBoxTolerance = 1E-6;
  useSolidThermInt = 0; // default solid-state thermodynamic integration to off
  useLiquidThermInt = 0; // default liquid thermodynamic integration to off

  have_force_field =  0;
  have_n_components = 0;
  have_target_temp =  0;
  have_ensemble =     0;
  have_dt =           0;
  have_run_time =     0;
  
  have_initial_config = 0;
  have_final_config =   0;
  have_n_mol =          0;
  have_density =        0;
  have_box =            0;
  have_box_x =          0;
  have_box_y =          0;
  have_box_y =          0;
  have_box_z =          0;
  have_sample_time =    0;
  have_status_time =    0;
  have_reset_time =     0;
  have_thermal_time =   0;
  have_rcut =           0;
  have_rsw =            0;
  have_dielectric =     0;
  have_tempSet =        0;
  have_target_pressure =0;
  have_q_mass =         0;
  have_tau_thermostat = 0;
  have_tau_barostat   = 0;
  have_zcons_time     = 0;
  have_n_zConstraints = 0;
  have_zConstraints   = 0;
  have_zcons_tol = 0;
  have_zcons_gap = 0;
  have_zcons_fixtime = 0;
  have_zcons_using_smd = 0;  
  have_seed = 0;
  have_minimizer = 0;
  have_minimizer_maxiteration = 0;
  have_minimizer_writefrq = 0;
  have_minimizer_stepsize = 0;
  have_minimizer_ftol = 0;
  have_minimizer_gtol = 0;
  have_minimizer_ls_tol = 0;
  have_minimizer_ls_maxiteration = 0;
  have_thermodynamic_integration_lambda = 0;
  have_thermodynamic_integration_k = 0;
  have_forcefield_variant = 0;
  have_forcefield_filename = 0; 
  have_dist_spring_constant =  0;
  have_theta_spring_constant = 0;
  have_omega_spring_constant = 0;
}

int Globals::newComponent( event* the_event ){
  
  current_component = new Component;
  int index = the_event->evt.blk_index;
  char err[200];
  
  if( have_n_components && index < n_components ) 
    components[index] = current_component;
  else{
    if( have_n_components ){
      sprintf( err, "meta-data parsing error: %d out of nComponents range", 
               index );
      the_event->err_msg = strdup( err );
      return 0;
    }
    else{
      the_event->err_msg = strdup("meta-data parsing error: nComponents not given before"
                                  " first component declaration." );
      return 0;
    }
  }  
 
  return 1;
}


int Globals::componentAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    return current_component->assignString( the_event->evt.asmt.lhs,
                                            the_event->evt.asmt.rhs.sval,
                                            &(the_event->err_msg));
    break;
    
  case DOUBLE:
    return current_component->assignDouble( the_event->evt.asmt.lhs,
                                            the_event->evt.asmt.rhs.dval,
                                            &(the_event->err_msg));
    break;
    
  case INT:
    return current_component->assignInt( the_event->evt.asmt.lhs,
                                         the_event->evt.asmt.rhs.ival,
                                         &(the_event->err_msg));
    break;
    
  default:
    the_event->err_msg = strdup( "Globals error. Invalid component"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int Globals::componentEnd( event* the_event ){

  the_event->err_msg = current_component->checkMe();
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

int Globals::newZconstraint( event* the_event ){
  

  int index = the_event->evt.blk_index;
  char err[200];
  current_zConstraint = new ZconStamp( index );
  
  have_zConstraints = 1;

  if( have_n_zConstraints && index < n_zConstraints ) 
    zConstraints[index] = current_zConstraint;
  else{
    if( have_n_zConstraints ){
      sprintf( err, "meta-data parsing error: %d out of nZconstraints range", 
               index );
      the_event->err_msg = strdup( err );
      return 0;
    }
    else{
      the_event->err_msg = strdup("meta-data parsing error: nZconstraints"
                                  " not given before"
                                  " first zConstraint declaration." );
      return 0;
    }
  }  
 
  return 1;
}


int Globals::zConstraintAssign( event* the_event ){

  switch( the_event->evt.asmt.asmt_type ){
    
  case STRING:
    return current_zConstraint->assignString( the_event->evt.asmt.lhs,
                                              the_event->evt.asmt.rhs.sval,
                                              &(the_event->err_msg));
    break;
    
  case DOUBLE:
    return current_zConstraint->assignDouble( the_event->evt.asmt.lhs,
                                              the_event->evt.asmt.rhs.dval,
                                              &(the_event->err_msg));
    break;
    
  case INT:
    return current_zConstraint->assignInt( the_event->evt.asmt.lhs,
                                           the_event->evt.asmt.rhs.ival,
                                           &(the_event->err_msg));
    break;
    
  default:
    the_event->err_msg = strdup( "Globals error. Invalid zConstraint"
                                 " assignment type" );
    return 0;
    break;
  }
  return 0;
}

int Globals::zConstraintEnd( event* the_event ){

  the_event->err_msg = current_zConstraint->checkMe();
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

int Globals::globalAssign( event* the_event ){
  
  int key;
  int token;
  interface_assign_type the_type =  the_event->evt.asmt.asmt_type;
  char* lhs = the_event->evt.asmt.lhs;
  char err[300];
  
  token = 0;

  CommandMapType::iterator iter;
  std::string keyword(lhs);
  iter = command_table.find(keyword);
  if (iter != command_table.end()) {
    token = iter->second;
  }
  
  if( token ){
    
    switch( token ){
      
    case G_FORCEFIELD:
      if( the_type == STRING ){
        strcpy( force_field, the_event->evt.asmt.rhs.sval );
        have_force_field = 1;
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tforceField was not a string assignment.\n" );
      return 0;
      break;
      
    case G_NCOMPONENTS:
      if( the_type == STRING ){
        the_event->err_msg = 
          strdup("Error in parsing meta-data file!\n\tnComponents is not a double or an int.\n" );
        return 0;
      }
      
      else if( the_type == DOUBLE ){
        n_components = (int)the_event->evt.asmt.rhs.dval;
        components = new Component*[n_components];
        have_n_components = 1;
        return 1;
      }
      
      else{
        n_components = the_event->evt.asmt.rhs.ival;
        components = new Component*[n_components];
        have_n_components = 1;
        return 1;
      }
      break;

    case G_NZCONSTRAINTS:
      if( the_type == STRING ){
        the_event->err_msg = 
          strdup("Error in parsing meta-data file!\n\tnZconstraints is not a double or an int.\n" );
        return 0;
      }
      
      else if( the_type == DOUBLE ){
        n_zConstraints = (int)the_event->evt.asmt.rhs.dval;
        zConstraints = new ZconStamp*[n_zConstraints];
        have_n_zConstraints = 1;
        return 1;
      }
      
      else{
        n_zConstraints = the_event->evt.asmt.rhs.ival;
        zConstraints = new ZconStamp*[n_zConstraints];
        have_n_zConstraints = 1;
        return 1;
      }
      break;
      
    case G_TARGETTEMP:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\ttargetTemp is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        target_temp = the_event->evt.asmt.rhs.dval;
        have_target_temp = 1;
        return 1;
        break;
        
      case INT:
        target_temp = (double)the_event->evt.asmt.rhs.ival;
        have_target_temp = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\ttargetTemp unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_ORTHOBOXTOLERANCE:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\torthoBoxTolerance is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        orthoBoxTolerance = the_event->evt.asmt.rhs.dval;
        have_target_temp = 1;
        return 1;
        break;
        
      case INT:
        orthoBoxTolerance = (double)the_event->evt.asmt.rhs.ival;
        have_target_temp = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Global error.orthoBoxTolerance unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_ENSEMBLE:
      if( the_type == STRING ){
        strcpy( ensemble, the_event->evt.asmt.rhs.sval );
        have_ensemble = 1;
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tensemble was not assigned to a string\n" );
      return 0;
      break;      

    case G_MIXINGRULE:
      if( the_type == STRING ){
        strcpy( mixingRule, the_event->evt.asmt.rhs.sval );
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tmixing rule was not assigned to a string\n" );
      return 0;
      break;      
      
    case G_DT:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tdt is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        dt = the_event->evt.asmt.rhs.dval;
        have_dt = 1;
        return 1;
        break;
        
      case INT:
        dt = (double)the_event->evt.asmt.rhs.ival;
        have_dt = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tdt unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_RUNTIME:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\trunTime is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        run_time = the_event->evt.asmt.rhs.dval;
        have_run_time = 1;
        return 1;
        break;
        
      case INT:
        run_time = (double)the_event->evt.asmt.rhs.ival;
        have_run_time = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\trunTime unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_INITIALCONFIG:
      if( the_type == STRING ){
        strcpy( initial_config, the_event->evt.asmt.rhs.sval );
        have_initial_config = 1;
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tinitialConfig was not a string assignment.\n" );
      return 0;
      break;
      
    case G_FINALCONFIG:
      if( the_type == STRING ){
        strcpy( final_config, the_event->evt.asmt.rhs.sval );
        have_final_config = 1;
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tfinalConfig was not a string assignment.\n" );
      return 0;
      break;
      
    case G_NMOL:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tnMol is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        n_mol = (int)the_event->evt.asmt.rhs.dval;
        have_n_mol = 1;
        return 1;
        break;
        
      case INT:
        n_mol = the_event->evt.asmt.rhs.ival;
        have_n_mol = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tnMol unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_DENSITY:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tdensity is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        density = the_event->evt.asmt.rhs.dval;
        have_density = 1;
        return 1;
        break;
        
      case INT:
        density = (double)the_event->evt.asmt.rhs.ival;
        have_density = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tdensity unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_BOX:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tbox is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        box = the_event->evt.asmt.rhs.dval;
        have_box = 1;
        return 1;
        break;
        
      case INT:
        box = (double)the_event->evt.asmt.rhs.ival;
        have_box = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tbox unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_BOXX:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tboxX is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        box_x = the_event->evt.asmt.rhs.dval;
        have_box_x = 1;
        return 1;
        break;
        
      case INT:
        box_x = (double)the_event->evt.asmt.rhs.ival;
        have_box_x = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tboxX unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_BOXY:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tboxY is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        box_y = the_event->evt.asmt.rhs.dval;
        have_box_y = 1;
        return 1;
        break;
        
      case INT:
        box_y = (double)the_event->evt.asmt.rhs.ival;
        have_box_y = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tboxY unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_BOXZ:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tboxZ is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        box_z = the_event->evt.asmt.rhs.dval;
        have_box_z = 1;
        return 1;
        break;
        
      case INT:
        box_z = (double)the_event->evt.asmt.rhs.ival;
        have_box_z = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tboxZ unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_SAMPLETIME:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tsampleTime is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        sample_time = the_event->evt.asmt.rhs.dval;
        have_sample_time = 1;
        return 1;
        break;
        
      case INT:
        sample_time = (double)the_event->evt.asmt.rhs.ival;
        have_sample_time = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tsampleTime unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_STATUSTIME:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tstatusTime is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        status_time = the_event->evt.asmt.rhs.dval;
        have_status_time = 1;
        return 1;
        break;
        
      case INT:
        status_time = (double)the_event->evt.asmt.rhs.ival;
        have_status_time = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tstatusTime unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_RESETTIME:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tresetTime is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        resetTime = the_event->evt.asmt.rhs.dval;
        have_reset_time = 1;
        return 1;
        break;
        
      case INT:
        resetTime = (double)the_event->evt.asmt.rhs.ival;
        have_reset_time = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tresetTime unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_THERMALTIME:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermalTime is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        thermal_time = the_event->evt.asmt.rhs.dval;
        have_thermal_time = 1;
        return 1;
        break;
        
      case INT:
        thermal_time = (double)the_event->evt.asmt.rhs.ival;
        have_thermal_time = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermalTime unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_RCUT:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tcutoffRadius is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        rcut = the_event->evt.asmt.rhs.dval;
        have_rcut = 1;
        return 1;
        break;
        
      case INT:
        rcut = (double)the_event->evt.asmt.rhs.ival;
        have_rcut = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tcutoffRadius unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_RSW:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tswitchingRadius is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        rsw = the_event->evt.asmt.rhs.dval;
        have_rsw = 1;
        return 1;
        break;
        
      case INT:
        rsw = (double)the_event->evt.asmt.rhs.ival;
        have_rsw = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tswitchingRadius unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_DIELECTRIC:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tdielectric is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        dielectric = the_event->evt.asmt.rhs.dval;
        have_dielectric = 1;
        return 1;
        break;
        
      case INT:
        dielectric = (double)the_event->evt.asmt.rhs.ival;
        have_dielectric = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tdielectric unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_TEMPSET:
      if( the_type == STRING ){
        
        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1;
        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0;
        else{
          the_event->err_msg = 
            strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
          return 0;
        }
        have_tempSet = 1;
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\ttempSet was not \"true\" or \"false\".\n" );
      return 0;
      break;

    case G_USEINITTIME:
      if( the_type == STRING ){
        
        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useInitTime = 1;
        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useInitTime = 0;
        else{
          the_event->err_msg = 
            strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
          return 0;
        }
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tuseInitTime was not \"true\" or \"false\".\n" );
      return 0;
      break;

    case G_USEINIT_XS_STATE:
      if( the_type == STRING ){
        
        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) 
          useInitXSstate = 1;
        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) 
          useInitXSstate = 0;
        else{
          the_event->err_msg = 
            strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
          return 0;
        }
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tuseInitExtendedSystemState was not \"true\" or \"false\".\n" );
      return 0;
      break;
      
    case G_USEPBC:
      if( the_type == STRING ){
        
        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1;
        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0;
        else{
          the_event->err_msg = 
            strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
          return 0;
        }
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
      return 0;
      break;

    case G_USERF:
      if( the_type == STRING ){
        
        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
        else{
          the_event->err_msg = 
            strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
          return 0;
        }
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
      return 0;
      break;

    case G_TARGETPRESSURE:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\ttargetPressure is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        target_pressure = the_event->evt.asmt.rhs.dval;
        have_target_pressure = 1;
        return 1;
        break;
        
      case INT:
        target_pressure = (double)the_event->evt.asmt.rhs.ival;
        have_target_pressure = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\ttargetPressure unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_TAUTHERMOSTAT:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\ttauThermostat is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        tau_thermostat = the_event->evt.asmt.rhs.dval;
        have_tau_thermostat = 1;
        return 1;
        break;
        
      case INT:
        tau_thermostat = (double)the_event->evt.asmt.rhs.ival;
        have_tau_thermostat = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\ttauThermostat unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_TAUBAROSTAT:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\ttauBarostat is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        tau_barostat = the_event->evt.asmt.rhs.dval;
        have_tau_barostat = 1;
        return 1;
        break;
        
      case INT:
        tau_barostat = (double)the_event->evt.asmt.rhs.ival;
        have_tau_barostat = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\ttauBarostat unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_ZCONSTIME:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_time is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        zcons_time = the_event->evt.asmt.rhs.dval;
        have_zcons_time = 1;
        return 1;
        break;
        
      case INT:
        zcons_time = (double)the_event->evt.asmt.rhs.ival;
        have_zcons_time = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_time unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_ZCONSTOL:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_tol is not a double or int.\n" );
        return 0;
        break;
        
      case DOUBLE:
        zcons_tol = the_event->evt.asmt.rhs.dval;
        have_zcons_tol = 1;
        return 1;
        break;
        
      case INT:
        zcons_tol = (double)the_event->evt.asmt.rhs.ival;
        have_zcons_tol = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_ol unrecognized.\n" );
        return 0;
        break;
      }
      break;
   
    case G_ZCONSFORCEPOLICY:
      switch( the_type ){
        
      case STRING:
        strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);

        for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
          {
            zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
          }
        have_zcons_force_policy = 1;
        return 1;
        break;
        
      case DOUBLE:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
        return 0;
        break;
        
      case INT:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy is not a double or int.\n" );
        return 0;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzconsForcePolicy unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_ZCONSGAP:
      switch( the_type ){
  
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_gap is not a double or int.\n" );
        return 0;
        break;
  
      case DOUBLE:
        zcons_gap = the_event->evt.asmt.rhs.dval;
        have_zcons_gap= 1;
        return 1;
        break;
  
      case INT:
        zcons_gap= (double)the_event->evt.asmt.rhs.ival;
        have_zcons_gap= 1;
        return 1;
        break;
  
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_gap unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_ZCONSFIXTIME:
      switch( the_type ){
  
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not a double or int.\n" );
        return 0;
        break;
  
      case DOUBLE:
        zcons_fixtime= the_event->evt.asmt.rhs.dval;
        have_zcons_fixtime= 1;
        return 1;
        break;
  
      case INT:
        zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
        have_zcons_fixtime= 1;
        return 1;
        break;
  
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_fixtime unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_ZCONSUSINGSMD:
      switch( the_type ){
  
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
        return 0;
        break;
  
      case DOUBLE:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_fixtime is not an  int.\n" );
        return 0;
        break;
  
      case INT:
        zcons_using_smd= the_event->evt.asmt.rhs.ival;
        have_zcons_using_smd= 1;
        return 1;
        break;
  
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tzcons_usingsmd unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_MINIMIZER:
      switch( the_type ){

      case STRING:
        strcpy(minimizer_name, the_event->evt.asmt.rhs.sval);

        for(int i = 0; zconsForcePolicy[i] != '\0'; i++){
          zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
        }
        have_minimizer= 1;
        return 1;
        break;
        
      case DOUBLE:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
        return 0;
        break;
        
      case INT:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_name is not a double or int.\n" );
        return 0;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_name unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_MIN_MAXITER:
      switch( the_type ){

      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
        have_minimizer_maxiteration = 1;
        return 1;
        break;
        
      case INT:
        minimizer_maxiteration = the_event->evt.asmt.rhs.ival;
        have_minimizer_maxiteration = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_maxiteration unrecognized.\n" );
        return 0;
        break;
      }
      break;
      
    case G_MIN_WRITEFRQ:
      switch( the_type ){

      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq is not an  int.\n" );
        return 1;
        break;
        
      case INT:
        minimizer_writefrq= the_event->evt.asmt.rhs.ival;
        have_minimizer_writefrq = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_writefrq unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_MIN_STEPSIZE:
      switch( the_type ){

      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        minimizer_stepsize= the_event->evt.asmt.rhs.dval;
        have_minimizer_stepsize = 1;
        return 1;
        break;
        
      case INT:
        minimizer_stepsize= the_event->evt.asmt.rhs.ival;
        have_minimizer_stepsize = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_resetfrq unrecognized.\n" );
        return 0;
        break;
      }
      break;      

    case G_MIN_FTOL:
      switch( the_type ){

      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_ftol is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        minimizer_ftol= the_event->evt.asmt.rhs.dval;
        have_minimizer_ftol = 1;
        return 1;
        break;
        
      case INT:
        minimizer_ftol= the_event->evt.asmt.rhs.ival;
        have_minimizer_ftol = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_ftol unrecognized.\n" );
        return 0;
        break;
      }
      break; 
      
    case G_MIN_GTOL:
      switch( the_type ){

      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_gtol is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        minimizer_gtol= the_event->evt.asmt.rhs.dval;
        have_minimizer_gtol = 1;
        return 1;
        break;
        
      case INT:
        minimizer_gtol= the_event->evt.asmt.rhs.ival;
        have_minimizer_gtol = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_gtol unrecognized.\n" );
        return 0;
        break;
      }
      break; 
      
    case G_MIN_LSMAXITER:
      switch( the_type ){

      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration is not an int.\n" );
        return 1;
        break;
        
      case INT:
        minimizer_ls_maxiteration = the_event->evt.asmt.rhs.ival;
        have_minimizer_ls_maxiteration = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_ls_maxiteration unrecognized.\n" );
        return 0;
        break;
      }
      break;      

    case G_MIN_LSTOL:
      switch( the_type ){

      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        minimizer_ls_tol= the_event->evt.asmt.rhs.dval;
        have_minimizer_ls_tol = 1;
        return 1;
        break;
        
      case INT:
        minimizer_ls_tol= the_event->evt.asmt.rhs.ival;
        have_minimizer_ls_tol = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tminimizer_ls_tol unrecognized.\n" );
        return 0;
        break;
      }
      break; 
      
      // add more token cases here.
    case G_SEED:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
        return 0;
        return 0;
        break;
        
      case DOUBLE:
        have_seed = 1;
        seed = (int)the_event->evt.asmt.rhs.dval;
        return 1;
        break;
        
      case INT:
        have_seed = 1;
        seed =  the_event->evt.asmt.rhs.ival ;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tseed unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_USE_SOLID_THERM_INT:
      if( the_type == STRING ){
        
        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
        else{
          the_event->err_msg = 
            strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
          return 0;
        }
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tuseSolidThermInt was not \"true\" or \"false\".\n" );
      return 0;
      break;

    case G_USE_LIQUID_THERM_INT:
      if( the_type == STRING ){
        
        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
        else{
          the_event->err_msg = 
            strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
          return 0;
        }
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tuseLiquidThermInt was not \"true\" or \"false\".\n" );
      return 0;
      break;

    case G_THERM_INT_LAMBDA:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
        have_thermodynamic_integration_lambda = 1;
        return 1;
        break;
        
      case INT:
        thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
        have_thermodynamic_integration_lambda = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationLambda unrecognized.\n" );
        return 0;
        break;
      }
      break;      

    case G_THERM_INT_K:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
        have_thermodynamic_integration_k = 1;
        return 1;
        break;
        
      case INT:
        thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
        have_thermodynamic_integration_k = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermodynamicIntegrationK unrecognized.\n" );
        return 0;
        break;
      }
      break;   
   
    case G_FORCEFIELD_VARIANT:
      if( the_type == STRING ){
        strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
        have_forcefield_variant = 1;
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tforceFieldVariant was not a string assignment.\n" );
      return 0;
      break;      
      // add more token cases here.      

    case G_FORCEFIELD_FILENAME:
      if( the_type == STRING ){
        strcpy( forcefield_filename, the_event->evt.asmt.rhs.sval );
        have_forcefield_filename = 1;
        return 1;
      }
      
      the_event->err_msg = 
        strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" );
      return 0;
      break;      

    case G_THERM_INT_DIST_SPRING:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        therm_int_dist_spring = the_event->evt.asmt.rhs.dval;
        have_dist_spring_constant = 1;
        return 1;
        break;
        
      case INT:
        therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval;
        have_dist_spring_constant = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" );
        return 0;
        break;
      }
      break;   

    case G_THERM_INT_THETA_SPRING:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        therm_int_theta_spring = the_event->evt.asmt.rhs.dval;
        have_theta_spring_constant = 1;
        return 1;
        break;
        
      case INT:
        therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval;
        have_theta_spring_constant = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" );
        return 0;
        break;
      }
      break;

    case G_THERM_INT_OMEGA_SPRING:
      switch( the_type ){
        
      case STRING:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" );
        return 1;
        break;
        
      case DOUBLE:
        therm_int_omega_spring = the_event->evt.asmt.rhs.dval;
        have_omega_spring_constant = 1;
        return 1;
        break;
        
      case INT:
        therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval;
        have_omega_spring_constant = 1;
        return 1;
        break;
        
      default:
        the_event->err_msg = 
          strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
        return 0;
        break;
      }
      break;   
      // add more token cases here.      
    }
  }
  
  switch( the_type ){
    
  case STRING:
    sprintf( err,
             "\tUnrecognized assignment:\n"
             "\t\t-> %s = %s\n",
             lhs, the_event->evt.asmt.rhs.sval );
    break;
    
  case DOUBLE:
    sprintf( err,
             "\tUnrecognized assignment:\n"
             "\t\t-> %s = %lf\n",
             lhs, the_event->evt.asmt.rhs.dval );
    break;
    
  case INT:
    sprintf( err,
             "\tUnrecognized assignment:\n"
             "\t\t-> %s = %d\n",
             lhs, the_event->evt.asmt.rhs.ival );
    break;
    
  default:
    sprintf( err,
             "\tUnrecognized assignment:\n"
             "\t\t-> %s = ?\n",
             lhs );
    break;
  }
  
  the_event->err_msg = strdup( err );
  return 0;
}

char* Globals::checkMe( void ){
  
  char err[300];
  short int have_err = 0;

  strcpy( err, "The following required keywords are missing:\n" );
  
  if( !have_force_field ){
    strcat( err, "\t\t->forceField\n" );
    have_err= 1;
  }

  if( !have_n_components ){
    strcat( err, "\t\t->nComponents\n" );
    have_err= 1;
  }

  
  if ( !have_ensemble ) {
    // I'm not doing MD:
    if ( !have_minimizer ) {
      // I'm not doing MD or minimization:
      strcat( err, "\t\t->either ensemble or minimizer must be set!\n" );
      have_err = 1;      
    } else {
      // I'm a minimizer:
    }
  } else {
    // I *am* doing MD:
    if( !have_dt ){
      strcat( err, "\t\t->dt (timestep in fs)\n" );
      have_err= 1;
    } 
    if( !have_run_time ){
      strcat( err, "\t\t->runTime (total run time in fs)\n" );
      have_err= 1;
    }    
  }
      
  if( have_err ) return strdup( err );
  
  return NULL;
}

int Globals::globalEnd( event* the_event ){
  
  the_event->err_msg = checkMe();
  if( the_event->err_msg != NULL ) return 0;

  return 1;
}

Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	50147 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services