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root/OpenMD/branches/development/src/io/Globals.cpp
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Comparing trunk/src/io/Globals.cpp (file contents):
Revision 417 by chrisfen, Thu Mar 10 15:10:24 2005 UTC vs.
Revision 537 by tim, Thu May 19 15:49:53 2005 UTC

# Line 116 | Line 116
116   #define G_THERM_INT_DIST_SPRING  54
117   #define G_THERM_INT_THETA_SPRING 55
118   #define G_THERM_INT_OMEGA_SPRING 56
119 + #define G_TARGETSTRESS 57
120  
121   Globals::Globals(){
122    initalize();
# Line 123 | Line 124 | Globals::~Globals(){
124  
125   Globals::~Globals(){
126    int i;
126 –
127 –  for( i=0; i<hash_size; i++ ){
128 –    if( command_table[i] != NULL ) delete command_table[i];
129 –  }
130 –  delete[] command_table;
131 –
127    if( components != NULL ){
128      for( i=0; i<n_components; i++ ) delete components[i];
129      delete[] components;
# Line 138 | Line 133 | void Globals::initalize(){
133   void Globals::initalize(){
134    int i;
135    
141 –  hash_size = 23;
142 –  hash_shift = 4;
143 –  
136    components = NULL;
137    
138 <  command_table = new LinkedCommand*[hash_size];
139 <  for( i=0; i<hash_size; i++ ) command_table[i] = NULL;
140 <  
141 <  addHash( "forceField",    G_FORCEFIELD );
142 <  addHash( "nComponents",   G_NCOMPONENTS );
143 <  addHash( "targetTemp",    G_TARGETTEMP );
144 <  addHash( "ensemble",      G_ENSEMBLE );
145 <  
146 <  addHash( "dt",            G_DT );
147 <  addHash( "runTime",       G_RUNTIME );
148 <  
149 <  addHash( "initialConfig", G_INITIALCONFIG );
150 <  addHash( "finalConfig",   G_FINALCONFIG );
151 <  addHash( "nMol",          G_NMOL );
152 <  addHash( "density",       G_DENSITY );
153 <  addHash( "box",           G_BOX );
154 <  addHash( "boxX",          G_BOXX );
155 <  addHash( "boxY",          G_BOXY );
156 <  addHash( "boxZ",          G_BOXZ );
157 <  addHash( "sampleTime",    G_SAMPLETIME );
158 <  addHash( "resetTime",     G_RESETTIME );
159 <  addHash( "statusTime",    G_STATUSTIME );
160 <  addHash( "cutoffRadius",  G_RCUT );
161 <  addHash( "switchingRadius",  G_RSW );
162 <  addHash( "dielectric",    G_DIELECTRIC );
163 <  addHash( "tempSet",       G_TEMPSET );
164 <  addHash( "thermalTime",   G_THERMALTIME );
165 <  addHash( "mixingRule",    G_MIXINGRULE);
166 <  addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
167 <  addHash( "useReactionField",                     G_USERF );
168 <  addHash( "targetPressure",                       G_TARGETPRESSURE);
169 <  addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
170 <  addHash( "tauBarostat",                          G_TAUBAROSTAT);
171 <  addHash( "zconsTime",                            G_ZCONSTIME);
172 <  addHash( "nZconstraints",                        G_NZCONSTRAINTS);
173 <  addHash( "zconsTol",                             G_ZCONSTOL);
174 <  addHash( "zconsForcePolicy",                     G_ZCONSFORCEPOLICY);
175 <  addHash( "seed",                                 G_SEED);
176 <  addHash( "useInitialTime",                       G_USEINITTIME);
177 <  addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
178 <  addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
179 <  addHash( "minimizer",                            G_MINIMIZER);
180 <  addHash( "minimizerMaxIter",                     G_MIN_MAXITER);
181 <  addHash( "minimizerWriteFrq",                    G_MIN_WRITEFRQ);
182 <  addHash( "minimizerStepSize",                    G_MIN_STEPSIZE);
183 <  addHash( "minimizerFTol",                        G_MIN_FTOL);
184 <  addHash( "minimizerGTol",                        G_MIN_GTOL);
185 <  addHash( "minimizerLSTol",                       G_MIN_LSTOL);
186 <  addHash( "minimizerLSMaxIter",                   G_MIN_LSMAXITER);
187 <  addHash( "zconsGap",                             G_ZCONSGAP);
188 <  addHash( "zconsFixtime",                         G_ZCONSFIXTIME);
189 <  addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD);
190 <  addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT);
191 <  addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT);
192 <  addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
193 <  addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
194 <  addHash( "forceFieldVariant",                    G_FORCEFIELD_VARIANT);
203 <  addHash( "forceFieldFileName",                   G_FORCEFIELD_FILENAME);
204 <  addHash( "thermIntDistSpringConst",              G_THERM_INT_DIST_SPRING);
205 <  addHash( "thermIntThetaSpringConst",             G_THERM_INT_THETA_SPRING);
206 <  addHash( "thermIntOmegaSpringConst",             G_THERM_INT_OMEGA_SPRING);
138 >  command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD));
139 >  command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS));
140 >  command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP));
141 >  command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE));
142 >  command_table.insert(CommandMapType::value_type("dt", G_DT));
143 >  command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME));
144 >  command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG));
145 >  command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG));
146 >  command_table.insert(CommandMapType::value_type("nMol", G_NMOL));
147 >  command_table.insert(CommandMapType::value_type("density", G_DENSITY));
148 >  command_table.insert(CommandMapType::value_type("box", G_BOX));
149 >  command_table.insert(CommandMapType::value_type("boxX", G_BOXX));
150 >  command_table.insert(CommandMapType::value_type("boxY", G_BOXY));
151 >  command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ));
152 >  command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME));
153 >  command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME));
154 >  command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME));
155 >  command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT));
156 >  command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW));
157 >  command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC));
158 >  command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET));
159 >  command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
160 >  command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
161 >  command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
162 >  command_table.insert(CommandMapType::value_type("useReactionField", G_USERF));
163 >  command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
164 >  command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
165 >  command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
166 >  command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
167 >  command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
168 >  command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
169 >  command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
170 >  command_table.insert(CommandMapType::value_type("seed", G_SEED));
171 >  command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
172 >  command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
173 >  command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
174 >  command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
175 >  command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
176 >  command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
177 >  command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
178 >  command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
179 >  command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
180 >  command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
181 >  command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
182 >  command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
183 >  command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
184 >  command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
185 >  command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
186 >  command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
187 >  command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
188 >  command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
189 >  command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
190 >  command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
191 >  command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
192 >  command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
193 >  command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
194 >  command_table.insert(CommandMapType::value_type("targetStress", G_TARGETSTRESS));
195  
196 +
197    strcpy( mixingRule,"standard");  //default mixing rules to standard.
198    usePBC = 1; //default  periodic boundry conditions to on
199    useRF  = 0;
# Line 265 | Line 254 | void Globals::initalize(){
254    have_dist_spring_constant =  0;
255    have_theta_spring_constant = 0;
256    have_omega_spring_constant = 0;
257 +  have_targetstress = 0;
258   }
259  
260   int Globals::newComponent( event* the_event ){
# Line 412 | Line 402 | int Globals::globalAssign( event* the_event ){
402    char err[300];
403    
404    token = 0;
405 <  key = hash( lhs );
406 <  if( command_table[key] != NULL ) token = command_table[key]->match( lhs );
405 >
406 >  CommandMapType::iterator iter;
407 >  std::string keyword(lhs);
408 >  iter = command_table.find(keyword);
409 >  if (iter != command_table.end()) {
410 >    token = iter->second;
411 >  }
412    
413    if( token ){
414      
# Line 1257 | Line 1252 | int Globals::globalAssign( event* the_event ){
1252        switch( the_type ){
1253          
1254        case STRING:
1255 <   strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1255 >        strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1256  
1257 <   for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1258 <        {
1259 <      zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1260 <   }
1257 >        for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1258 >          {
1259 >            zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1260 >          }
1261          have_zcons_force_policy = 1;
1262 <   return 1;
1262 >        return 1;
1263          break;
1264          
1265        case DOUBLE:
# Line 1615 | Line 1610 | int Globals::globalAssign( event* the_event ){
1610        switch( the_type ){
1611          
1612        case STRING:
1613 <   the_event->err_msg =
1613 >        the_event->err_msg =
1614            strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1615          return 0;
1616 <   return 0;
1616 >        return 0;
1617          break;
1618          
1619        case DOUBLE:
1620 <   have_seed = 1;
1621 <   seed = (int)the_event->evt.asmt.rhs.dval;
1620 >        have_seed = 1;
1621 >        seed = (int)the_event->evt.asmt.rhs.dval;
1622          return 1;
1623          break;
1624          
1625        case INT:
1626 <   have_seed = 1;
1627 <   seed =  the_event->evt.asmt.rhs.ival ;
1626 >        have_seed = 1;
1627 >        seed =  the_event->evt.asmt.rhs.ival ;
1628          return 1;
1629          break;
1630          
# Line 1818 | Line 1813 | int Globals::globalAssign( event* the_event ){
1813        }
1814        break;
1815  
1816 <       case G_THERM_INT_OMEGA_SPRING:
1816 >    case G_THERM_INT_OMEGA_SPRING:
1817        switch( the_type ){
1818          
1819        case STRING:
# Line 1846 | Line 1841 | int Globals::globalAssign( event* the_event ){
1841          break;
1842        }
1843        break;  
1844 +
1845 +    case G_TARGETSTRESS:
1846 +        switch( the_type ){
1847 +      
1848 +        case STRING:
1849 +          the_event->err_msg =
1850 +            strdup( "Error in parsing meta-data file!\n\ttargetStress is not a double or int.\n" );
1851 +          return 1;
1852 +          break;
1853 +          
1854 +        case DOUBLE:
1855 +          target_stress= the_event->evt.asmt.rhs.dval;
1856 +          have_targetstress = 1;
1857 +          return 1;
1858 +          break;
1859 +          
1860 +        case INT:
1861 +          target_stress = (double)the_event->evt.asmt.rhs.dval;
1862 +          have_targetstress = 1;
1863 +          return 1;
1864 +          break;
1865 +          
1866 +        default:
1867 +          the_event->err_msg =
1868 +            strdup( "Error in parsing meta-data file!\n\tttargetStress unrecognized.\n" );
1869 +          return 0;
1870 +          break;
1871 +        }
1872 +        break;
1873 +        
1874 +
1875 +      
1876        // add more token cases here.      
1877      }
1878    }
# Line 1937 | Line 1964 | int Globals::globalEnd( event* the_event ){
1964    return 1;
1965   }
1966  
1940 – int Globals::hash( char* text ){
1941 –
1942 –  register unsigned short int i = 0; // loop counter
1943 –  int key = 0; // the hash key
1944 –  
1945 –  while( text[i] != '\0' ){
1946 –    
1947 –    key = ( ( key << hash_shift ) + text[i] ) % hash_size;
1948 –    
1949 –    i++;
1950 –  }
1951 –  
1952 –  if( key < 0 ){
1953 –
1954 –    // if the key is less than zero, we've had an overflow error
1955 –
1956 –    sprintf( painCave.errMsg,
1957 –             "There has been an overflow error in the Globals' hash key.");
1958 –    painCave.isFatal = 1;
1959 –    simError();
1960 – #ifdef IS_MPI
1961 –    if( painCave.isEventLoop ){
1962 –      if( worldRank == 0 ) mpiInterfaceExit();
1963 –    }
1964 – #endif //is_mpi
1965 –  }
1966 –  
1967 –  return key;
1968 – }
1969 –
1970 – void Globals::addHash( char* text, int token ){
1971 –
1972 –  int key;
1973 –  LinkedCommand* the_element;
1974 –
1975 –  the_element = new LinkedCommand;
1976 –  the_element->setValues( text, token );
1977 –
1978 –  key = hash( text );
1979 –
1980 –  the_element->setNext( command_table[key] );
1981 –  command_table[key] = the_element;
1982 – }

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