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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 598 by chrisfen, Thu Sep 15 00:14:35 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_SURFACETENSION 57
120 + #define G_PRINTPRESSURETENSOR   58
121 + #define G_COULOMBIC_CORRECTION  59
122 + #define G_DAMPING_ALPHA     60
123 + #define G_CUTOFFPOLICY      61
124  
125   Globals::Globals(){
126    initalize();
# Line 123 | Line 128 | Globals::~Globals(){
128  
129   Globals::~Globals(){
130    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 –
131    if( components != NULL ){
132      for( i=0; i<n_components; i++ ) delete components[i];
133      delete[] components;
# Line 138 | Line 137 | void Globals::initalize(){
137   void Globals::initalize(){
138    int i;
139    
141 –  hash_size = 23;
142 –  hash_shift = 4;
143 –  
140    components = NULL;
141    
142 <  command_table = new LinkedCommand*[hash_size];
143 <  for( i=0; i<hash_size; i++ ) command_table[i] = NULL;
144 <  
145 <  addHash( "forceField",    G_FORCEFIELD );
146 <  addHash( "nComponents",   G_NCOMPONENTS );
147 <  addHash( "targetTemp",    G_TARGETTEMP );
148 <  addHash( "ensemble",      G_ENSEMBLE );
149 <  
150 <  addHash( "dt",            G_DT );
151 <  addHash( "runTime",       G_RUNTIME );
152 <  
153 <  addHash( "initialConfig", G_INITIALCONFIG );
154 <  addHash( "finalConfig",   G_FINALCONFIG );
155 <  addHash( "nMol",          G_NMOL );
156 <  addHash( "density",       G_DENSITY );
157 <  addHash( "box",           G_BOX );
158 <  addHash( "boxX",          G_BOXX );
159 <  addHash( "boxY",          G_BOXY );
160 <  addHash( "boxZ",          G_BOXZ );
161 <  addHash( "sampleTime",    G_SAMPLETIME );
162 <  addHash( "resetTime",     G_RESETTIME );
163 <  addHash( "statusTime",    G_STATUSTIME );
164 <  addHash( "cutoffRadius",  G_RCUT );
165 <  addHash( "switchingRadius",  G_RSW );
166 <  addHash( "dielectric",    G_DIELECTRIC );
167 <  addHash( "tempSet",       G_TEMPSET );
168 <  addHash( "thermalTime",   G_THERMALTIME );
169 <  addHash( "mixingRule",    G_MIXINGRULE);
170 <  addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
171 <  addHash( "useReactionField",                     G_USERF );
172 <  addHash( "targetPressure",                       G_TARGETPRESSURE);
173 <  addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
174 <  addHash( "tauBarostat",                          G_TAUBAROSTAT);
175 <  addHash( "zconsTime",                            G_ZCONSTIME);
176 <  addHash( "nZconstraints",                        G_NZCONSTRAINTS);
177 <  addHash( "zconsTol",                             G_ZCONSTOL);
178 <  addHash( "zconsForcePolicy",                     G_ZCONSFORCEPOLICY);
179 <  addHash( "seed",                                 G_SEED);
180 <  addHash( "useInitialTime",                       G_USEINITTIME);
181 <  addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
182 <  addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
183 <  addHash( "minimizer",                            G_MINIMIZER);
184 <  addHash( "minimizerMaxIter",                     G_MIN_MAXITER);
185 <  addHash( "minimizerWriteFrq",                    G_MIN_WRITEFRQ);
186 <  addHash( "minimizerStepSize",                    G_MIN_STEPSIZE);
187 <  addHash( "minimizerFTol",                        G_MIN_FTOL);
188 <  addHash( "minimizerGTol",                        G_MIN_GTOL);
189 <  addHash( "minimizerLSTol",                       G_MIN_LSTOL);
190 <  addHash( "minimizerLSMaxIter",                   G_MIN_LSMAXITER);
191 <  addHash( "zconsGap",                             G_ZCONSGAP);
192 <  addHash( "zconsFixtime",                         G_ZCONSFIXTIME);
193 <  addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD);
194 <  addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT);
195 <  addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT);
196 <  addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
197 <  addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
198 <  addHash( "forceFieldVariant",                    G_FORCEFIELD_VARIANT);
199 <  addHash( "forceFieldFileName",                   G_FORCEFIELD_FILENAME);
200 <  addHash( "thermIntDistSpringConst",              G_THERM_INT_DIST_SPRING);
201 <  addHash( "thermIntThetaSpringConst",             G_THERM_INT_THETA_SPRING);
202 <  addHash( "thermIntOmegaSpringConst",             G_THERM_INT_OMEGA_SPRING);
142 >  command_table.insert(CommandMapType::value_type("forceField", G_FORCEFIELD));
143 >  command_table.insert(CommandMapType::value_type("nComponents", G_NCOMPONENTS));
144 >  command_table.insert(CommandMapType::value_type("targetTemp", G_TARGETTEMP));
145 >  command_table.insert(CommandMapType::value_type("ensemble", G_ENSEMBLE));
146 >  command_table.insert(CommandMapType::value_type("dt", G_DT));
147 >  command_table.insert(CommandMapType::value_type("runTime", G_RUNTIME));
148 >  command_table.insert(CommandMapType::value_type("initialConfig", G_INITIALCONFIG));
149 >  command_table.insert(CommandMapType::value_type("finalConfig", G_FINALCONFIG));
150 >  command_table.insert(CommandMapType::value_type("nMol", G_NMOL));
151 >  command_table.insert(CommandMapType::value_type("density", G_DENSITY));
152 >  command_table.insert(CommandMapType::value_type("box", G_BOX));
153 >  command_table.insert(CommandMapType::value_type("boxX", G_BOXX));
154 >  command_table.insert(CommandMapType::value_type("boxY", G_BOXY));
155 >  command_table.insert(CommandMapType::value_type("boxZ", G_BOXZ));
156 >  command_table.insert(CommandMapType::value_type("sampleTime", G_SAMPLETIME));
157 >  command_table.insert(CommandMapType::value_type("resetTime", G_RESETTIME));
158 >  command_table.insert(CommandMapType::value_type("statusTime", G_STATUSTIME));
159 >  command_table.insert(CommandMapType::value_type("cutoffRadius", G_RCUT));
160 >  command_table.insert(CommandMapType::value_type("switchingRadius", G_RSW));
161 >  command_table.insert(CommandMapType::value_type("dielectric", G_DIELECTRIC));
162 >  command_table.insert(CommandMapType::value_type("tempSet", G_TEMPSET));
163 >  command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
164 >  command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
165 >  command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
166 >  command_table.insert(CommandMapType::value_type("useReactionField", G_USERF));
167 >  command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
168 >  command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
169 >  command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
170 >  command_table.insert(CommandMapType::value_type("zconsTime", G_ZCONSTIME));
171 >  command_table.insert(CommandMapType::value_type("nZconstraints", G_NZCONSTRAINTS));
172 >  command_table.insert(CommandMapType::value_type("zconsTol", G_ZCONSTOL));
173 >  command_table.insert(CommandMapType::value_type("zconsForcePolicy", G_ZCONSFORCEPOLICY));
174 >  command_table.insert(CommandMapType::value_type("seed", G_SEED));
175 >  command_table.insert(CommandMapType::value_type("useInitialTime", G_USEINITTIME));
176 >  command_table.insert(CommandMapType::value_type("useInitialExtendedSystemState", G_USEINIT_XS_STATE));
177 >  command_table.insert(CommandMapType::value_type("orthoBoxTolerance", G_ORTHOBOXTOLERANCE));
178 >  command_table.insert(CommandMapType::value_type("minimizer", G_MINIMIZER));
179 >  command_table.insert(CommandMapType::value_type("minimizerMaxIter", G_MIN_MAXITER));
180 >  command_table.insert(CommandMapType::value_type("minimizerWriteFrq", G_MIN_WRITEFRQ));
181 >  command_table.insert(CommandMapType::value_type("minimizerStepSize", G_MIN_STEPSIZE));
182 >  command_table.insert(CommandMapType::value_type("minimizerFTol", G_MIN_FTOL));
183 >  command_table.insert(CommandMapType::value_type("minimizerGTol", G_MIN_GTOL));
184 >  command_table.insert(CommandMapType::value_type("minimizerLSTol", G_MIN_LSTOL));
185 >  command_table.insert(CommandMapType::value_type("minimizerLSMaxIter", G_MIN_LSMAXITER));
186 >  command_table.insert(CommandMapType::value_type("zconsGap", G_ZCONSGAP));
187 >  command_table.insert(CommandMapType::value_type("zconsFixtime", G_ZCONSFIXTIME));
188 >  command_table.insert(CommandMapType::value_type("zconsUsingSMD", G_ZCONSUSINGSMD));
189 >  command_table.insert(CommandMapType::value_type("useSolidThermInt", G_USE_SOLID_THERM_INT));
190 >  command_table.insert(CommandMapType::value_type("useLiquidThermInt", G_USE_LIQUID_THERM_INT));
191 >  command_table.insert(CommandMapType::value_type("thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA));
192 >  command_table.insert(CommandMapType::value_type("thermodynamicIntegrationK", G_THERM_INT_K));
193 >  command_table.insert(CommandMapType::value_type("forceFieldVariant", G_FORCEFIELD_VARIANT));
194 >  command_table.insert(CommandMapType::value_type("forceFieldFileName", G_FORCEFIELD_FILENAME));
195 >  command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
196 >  command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
197 >  command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
198 >  command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION));
199 >  command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR));
200 >  command_table.insert(CommandMapType::value_type("coulombicCorrection", G_COULOMBIC_CORRECTION));
201 >  command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA));
202 >  command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY));
203  
204    strcpy( mixingRule,"standard");  //default mixing rules to standard.
205    usePBC = 1; //default  periodic boundry conditions to on
# Line 213 | Line 209 | void Globals::initalize(){
209    orthoBoxTolerance = 1E-6;
210    useSolidThermInt = 0; // default solid-state thermodynamic integration to off
211    useLiquidThermInt = 0; // default liquid thermodynamic integration to off
212 +  dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics
213  
214    have_force_field =  0;
215    have_n_components = 0;
# Line 265 | Line 262 | void Globals::initalize(){
262    have_dist_spring_constant =  0;
263    have_theta_spring_constant = 0;
264    have_omega_spring_constant = 0;
265 +  have_surface_tension = 0;
266 +  have_print_pressure_tensor = 0;
267 +  have_coulombic_correction = 0;
268 +  have_damping_alpha = 0;
269 +  have_cutoff_policy = 0;
270   }
271  
272   int Globals::newComponent( event* the_event ){
# Line 412 | Line 414 | int Globals::globalAssign( event* the_event ){
414    char err[300];
415    
416    token = 0;
417 <  key = hash( lhs );
418 <  if( command_table[key] != NULL ) token = command_table[key]->match( lhs );
417 >
418 >  CommandMapType::iterator iter;
419 >  std::string keyword(lhs);
420 >  iter = command_table.find(keyword);
421 >  if (iter != command_table.end()) {
422 >    token = iter->second;
423 >  }
424    
425    if( token ){
426      
# Line 1257 | Line 1264 | int Globals::globalAssign( event* the_event ){
1264        switch( the_type ){
1265          
1266        case STRING:
1267 <   strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1267 >        strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval);
1268  
1269 <   for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1270 <        {
1271 <      zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1272 <   }
1269 >        for(int i = 0; zconsForcePolicy[i] != '\0'; i++)
1270 >          {
1271 >            zconsForcePolicy[i] = toupper(zconsForcePolicy[i]);
1272 >          }
1273          have_zcons_force_policy = 1;
1274 <   return 1;
1274 >        return 1;
1275          break;
1276          
1277        case DOUBLE:
# Line 1615 | Line 1622 | int Globals::globalAssign( event* the_event ){
1622        switch( the_type ){
1623          
1624        case STRING:
1625 <   the_event->err_msg =
1625 >        the_event->err_msg =
1626            strdup( "Error in parsing meta-data file!\n\tseed is not a string.\n" );
1627          return 0;
1628 <   return 0;
1628 >        return 0;
1629          break;
1630          
1631        case DOUBLE:
1632 <   have_seed = 1;
1633 <   seed = (int)the_event->evt.asmt.rhs.dval;
1632 >        have_seed = 1;
1633 >        seed = (int)the_event->evt.asmt.rhs.dval;
1634          return 1;
1635          break;
1636          
1637        case INT:
1638 <   have_seed = 1;
1639 <   seed =  the_event->evt.asmt.rhs.ival ;
1638 >        have_seed = 1;
1639 >        seed =  the_event->evt.asmt.rhs.ival ;
1640          return 1;
1641          break;
1642          
# Line 1818 | Line 1825 | int Globals::globalAssign( event* the_event ){
1825        }
1826        break;
1827  
1828 <       case G_THERM_INT_OMEGA_SPRING:
1828 >    case G_THERM_INT_OMEGA_SPRING:
1829        switch( the_type ){
1830          
1831        case STRING:
# Line 1842 | Line 1849 | int Globals::globalAssign( event* the_event ){
1849        default:
1850          the_event->err_msg =
1851            strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" );
1852 +        return 0;
1853 +        break;
1854 +      }
1855 +      break;  
1856 +
1857 +    case G_SURFACETENSION:
1858 +        switch( the_type ){
1859 +      
1860 +        case STRING:
1861 +          the_event->err_msg =
1862 +            strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" );
1863 +          return 1;
1864 +          break;
1865 +          
1866 +        case DOUBLE:
1867 +          surface_tension= the_event->evt.asmt.rhs.dval;
1868 +          have_surface_tension = 1;
1869 +          return 1;
1870 +          break;
1871 +          
1872 +        case INT:
1873 +          surface_tension = (double)the_event->evt.asmt.rhs.dval;
1874 +          have_surface_tension = 1;
1875 +          return 1;
1876 +          break;
1877 +          
1878 +        default:
1879 +          the_event->err_msg =
1880 +            strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" );
1881 +          return 0;
1882 +          break;
1883 +        }
1884 +        break;
1885 +
1886 +    case G_PRINTPRESSURETENSOR:
1887 +      if( the_type == STRING ){
1888 +        
1889 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1890 +            have_print_pressure_tensor= 1;
1891 +            print_pressure_tensor = 1;
1892 +        } else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1893 +            have_print_pressure_tensor= 1;
1894 +            print_pressure_tensor = 0;
1895 +        } else{
1896 +          the_event->err_msg =
1897 +            strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1898 +          return 0;
1899 +        }
1900 +        return 1;
1901 +          }
1902 +          
1903 +          the_event->err_msg =
1904 +        strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1905 +          return 0;
1906 +          break;
1907 +
1908 +    case G_COULOMBIC_CORRECTION:
1909 +      switch( the_type ){
1910 +        
1911 +      case STRING:
1912 +        strcpy(coulombicCorrection, the_event->evt.asmt.rhs.sval);
1913 +
1914 +        for(int i = 0; coulombicCorrection[i] != '\0'; i++)
1915 +          {
1916 +            coulombicCorrection[i] = toupper(coulombicCorrection[i]);
1917 +          }
1918 +        have_coulombic_correction = 1;
1919 +        return 1;
1920 +        break;
1921 +        
1922 +      case DOUBLE:
1923 +        the_event->err_msg =
1924 +          strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection should be a string!\n" );
1925 +        return 0;
1926 +        break;
1927 +        
1928 +      case INT:
1929 +        the_event->err_msg =
1930 +          strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection should be a string!\n" );
1931 +        return 0;
1932 +        break;
1933 +        
1934 +      default:
1935 +        the_event->err_msg =
1936 +          strdup( "Error in parsing meta-data file!\n\tcoulombicCorrection unrecognized.\n" );
1937 +        return 0;
1938 +        break;
1939 +      }
1940 +      break;
1941 +
1942 +    case G_DAMPING_ALPHA:
1943 +      switch( the_type ){
1944 +        
1945 +      case STRING:
1946 +        the_event->err_msg =
1947 +          strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" );
1948 +        return 1;
1949 +        break;
1950 +        
1951 +      case DOUBLE:
1952 +        dampingAlpha = the_event->evt.asmt.rhs.dval;
1953 +        have_damping_alpha = 1;
1954 +        return 1;
1955 +        break;
1956 +        
1957 +      case INT:
1958 +        dampingAlpha = (double)the_event->evt.asmt.rhs.dval;
1959 +        have_damping_alpha = 1;
1960 +        return 1;
1961 +        break;
1962 +        
1963 +      default:
1964 +        the_event->err_msg =
1965 +          strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" );
1966          return 0;
1967          break;
1968        }
1969        break;  
1970 +
1971 +    case G_CUTOFFPOLICY:
1972 +      switch( the_type ){
1973 +        
1974 +      case STRING:
1975 +        strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval);
1976 +
1977 +        for(int i = 0; cutoffPolicy[i] != '\0'; i++)
1978 +          {
1979 +            cutoffPolicy[i] = toupper(cutoffPolicy[i]);
1980 +          }
1981 +        have_cutoff_policy = 1;
1982 +        return 1;
1983 +        break;
1984 +        
1985 +      case DOUBLE:
1986 +        the_event->err_msg =
1987 +          strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" );
1988 +        return 0;
1989 +        break;
1990 +        
1991 +      case INT:
1992 +        the_event->err_msg =
1993 +          strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" );
1994 +        return 0;
1995 +        break;
1996 +        
1997 +      default:
1998 +        the_event->err_msg =
1999 +          strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" );
2000 +        return 0;
2001 +        break;
2002 +      }
2003 +      break;
2004 +
2005 +      
2006        // add more token cases here.      
2007      }
2008    }
# Line 1937 | Line 2094 | int Globals::globalEnd( event* the_event ){
2094    return 1;
2095   }
2096  
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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