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root/group/trunk/OOPSE-2.0/src/io/Globals.cpp
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Comparing trunk/OOPSE-2.0/src/io/Globals.cpp (file contents):
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 2308 by chuckv, Fri Sep 16 23:04:47 2005 UTC

# Line 83 | Line 83
83   #define G_THERMALTIME       21
84   #define G_USEPBC            22
85   #define G_MIXINGRULE        23
86 < #define G_USERF             24
87 < #define G_TARGETPRESSURE    25
88 < #define G_TAUTHERMOSTAT     26
89 < #define G_TAUBAROSTAT       27
90 < #define G_ZCONSTIME         28
91 < #define G_NZCONSTRAINTS     29
92 < #define G_ZCONSTOL          30
93 < #define G_ZCONSFORCEPOLICY  31
94 < #define G_SEED              32
95 < #define G_RESETTIME         33
96 < #define G_USEINITTIME       34
97 < #define G_USEINIT_XS_STATE  35
98 < #define G_ORTHOBOXTOLERANCE 36
99 < #define G_MINIMIZER         37
100 < #define G_MIN_MAXITER       38
101 < #define G_MIN_WRITEFRQ      39
102 < #define G_MIN_STEPSIZE      40
103 < #define G_MIN_FTOL          41
104 < #define G_MIN_GTOL          42
105 < #define G_MIN_LSTOL         43
106 < #define G_MIN_LSMAXITER     44
107 < #define G_ZCONSGAP          45
108 < #define G_ZCONSFIXTIME      46
109 < #define G_ZCONSUSINGSMD     47
110 < #define G_USE_SOLID_THERM_INT     48
111 < #define G_USE_LIQUID_THERM_INT    49
112 < #define G_THERM_INT_LAMBDA  50
113 < #define G_THERM_INT_K       51
114 < #define G_FORCEFIELD_VARIANT 52
115 < #define G_FORCEFIELD_FILENAME 53
116 < #define G_THERM_INT_DIST_SPRING  54
117 < #define G_THERM_INT_THETA_SPRING 55
118 < #define G_THERM_INT_OMEGA_SPRING 56
86 > #define G_TARGETPRESSURE    24
87 > #define G_TAUTHERMOSTAT     25
88 > #define G_TAUBAROSTAT       26
89 > #define G_ZCONSTIME         27
90 > #define G_NZCONSTRAINTS     28
91 > #define G_ZCONSTOL          29
92 > #define G_ZCONSFORCEPOLICY  30
93 > #define G_SEED              31
94 > #define G_RESETTIME         32
95 > #define G_USEINITTIME       33
96 > #define G_USEINIT_XS_STATE  34
97 > #define G_ORTHOBOXTOLERANCE 35
98 > #define G_MINIMIZER         36
99 > #define G_MIN_MAXITER       37
100 > #define G_MIN_WRITEFRQ      38
101 > #define G_MIN_STEPSIZE      39
102 > #define G_MIN_FTOL          40
103 > #define G_MIN_GTOL          41
104 > #define G_MIN_LSTOL         42
105 > #define G_MIN_LSMAXITER     43
106 > #define G_ZCONSGAP          44
107 > #define G_ZCONSFIXTIME      45
108 > #define G_ZCONSUSINGSMD     46
109 > #define G_USE_SOLID_THERM_INT    47
110 > #define G_USE_LIQUID_THERM_INT   48
111 > #define G_THERM_INT_LAMBDA  49
112 > #define G_THERM_INT_K       50
113 > #define G_FORCEFIELD_VARIANT     51
114 > #define G_FORCEFIELD_FILENAME    52
115 > #define G_THERM_INT_DIST_SPRING  53
116 > #define G_THERM_INT_THETA_SPRING 54
117 > #define G_THERM_INT_OMEGA_SPRING 55
118 > #define G_SURFACETENSION    56
119 > #define G_PRINTPRESSURETENSOR    57
120 > #define G_ELECTRO_SUM_METHOD     58
121 > #define G_DAMPING_ALPHA     59
122 > #define G_CUTOFFPOLICY      60
123 > #define G_COMPRESSDUMPFILE  61
124  
125   Globals::Globals(){
126    initalize();
# Line 158 | Line 163 | void Globals::initalize(){
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));
161 –  command_table.insert(CommandMapType::value_type("useReactionField", G_USERF));
166    command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
167    command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
168    command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
# Line 190 | Line 194 | void Globals::initalize(){
194    command_table.insert(CommandMapType::value_type("thermIntDistSpringConst", G_THERM_INT_DIST_SPRING));
195    command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
196    command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
197 +  command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION));
198 +  command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR));
199 +  command_table.insert(CommandMapType::value_type("electrostaticSummationMethod", G_ELECTRO_SUM_METHOD));
200 +  command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA));
201 +  command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY));
202 +  command_table.insert(CommandMapType::value_type("compressDumpFile", G_COMPRESSDUMPFILE));
203  
194 –
204    strcpy( mixingRule,"standard");  //default mixing rules to standard.
205    usePBC = 1; //default  periodic boundry conditions to on
197 –  useRF  = 0;
206    useInitTime = 0; // default to pull init time from the init file
207    useInitXSstate = 0; // default to pull the extended state from the init file
208    orthoBoxTolerance = 1E-6;
209    useSolidThermInt = 0; // default solid-state thermodynamic integration to off
210    useLiquidThermInt = 0; // default liquid thermodynamic integration to off
211 +  dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics
212 +  compressDumpFile = 0; // default compressDumpFile set to off
213  
214    have_force_field =  0;
215    have_n_components = 0;
# Line 252 | 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_electro_sum_method = 0;
268 +  have_damping_alpha = 0;
269 +  have_cutoff_policy = 0;
270 +  have_compress_dumpfile = 0;
271   }
272  
273   int Globals::newComponent( event* the_event ){
# Line 1082 | Line 1098 | int Globals::globalAssign( event* the_event ){
1098        return 0;
1099        break;
1100  
1085 –    case G_USERF:
1086 –      if( the_type == STRING ){
1087 –        
1088 –        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1089 –        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1090 –        else{
1091 –          the_event->err_msg =
1092 –            strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1093 –          return 0;
1094 –        }
1095 –        return 1;
1096 –      }
1097 –      
1098 –      the_event->err_msg =
1099 –        strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1100 –      return 0;
1101 –      break;
1102 –
1101      case G_TARGETPRESSURE:
1102        switch( the_type ){
1103          
# Line 1838 | Line 1836 | int Globals::globalAssign( event* the_event ){
1836          break;
1837        }
1838        break;  
1839 +
1840 +    case G_SURFACETENSION:
1841 +        switch( the_type ){
1842 +      
1843 +        case STRING:
1844 +          the_event->err_msg =
1845 +            strdup( "Error in parsing meta-data file!\n\tsurfaceTension is not a double or int.\n" );
1846 +          return 1;
1847 +          break;
1848 +          
1849 +        case DOUBLE:
1850 +          surface_tension= the_event->evt.asmt.rhs.dval;
1851 +          have_surface_tension = 1;
1852 +          return 1;
1853 +          break;
1854 +          
1855 +        case INT:
1856 +          surface_tension = (double)the_event->evt.asmt.rhs.dval;
1857 +          have_surface_tension = 1;
1858 +          return 1;
1859 +          break;
1860 +          
1861 +        default:
1862 +          the_event->err_msg =
1863 +            strdup( "Error in parsing meta-data file!\n\tsurfaceTension unrecognized.\n" );
1864 +          return 0;
1865 +          break;
1866 +        }
1867 +        break;
1868 +
1869 +    case G_PRINTPRESSURETENSOR:
1870 +      if( the_type == STRING ){
1871 +        
1872 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1873 +            have_print_pressure_tensor= 1;
1874 +            print_pressure_tensor = 1;
1875 +        } else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1876 +            have_print_pressure_tensor= 1;
1877 +            print_pressure_tensor = 0;
1878 +        } else{
1879 +          the_event->err_msg =
1880 +            strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1881 +          return 0;
1882 +        }
1883 +        return 1;
1884 +          }
1885 +          
1886 +          the_event->err_msg =
1887 +        strdup( "Error in parsing meta-data file!\n\tprintPressureTensor was not \"true\" or \"false\".\n" );
1888 +          return 0;
1889 +          break;
1890 +
1891 +    case G_COMPRESSDUMPFILE:
1892 +       if( the_type == STRING ){
1893 +          
1894 +          if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1895 +             have_compress_dumpfile = 1;
1896 +             compressDumpFile = 1;
1897 +          } else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) {
1898 +             have_compress_dumpfile= 1;
1899 +             compressDumpFile = 0;
1900 +          } else{
1901 +             the_event->err_msg =
1902 +             strdup( "Error in parsing meta-data file!\n\tcompressDumpFile was not \"true\" or \"false\".\n" );
1903 +             return 0;
1904 +          }
1905 +          return 1;
1906 +       }
1907 +      
1908 +       the_event->err_msg =
1909 +       strdup( "Error in parsing meta-data file!\n\tcompressDumpFile was not \"true\" or \"false\".\n" );
1910 +       return 0;
1911 +       break;
1912 +      
1913 +      
1914 +    case G_ELECTRO_SUM_METHOD:
1915 +      switch( the_type ){
1916 +        
1917 +      case STRING:
1918 +        strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval);
1919 +
1920 +        for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++)
1921 +          {
1922 +            electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]);
1923 +          }
1924 +        have_electro_sum_method = 1;
1925 +        return 1;
1926 +        break;
1927 +        
1928 +      case DOUBLE:
1929 +        the_event->err_msg =
1930 +          strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1931 +        return 0;
1932 +        break;
1933 +        
1934 +      case INT:
1935 +        the_event->err_msg =
1936 +          strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1937 +        return 0;
1938 +        break;
1939 +        
1940 +      default:
1941 +        the_event->err_msg =
1942 +          strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" );
1943 +        return 0;
1944 +        break;
1945 +      }
1946 +      break;
1947 +
1948 +    case G_DAMPING_ALPHA:
1949 +      switch( the_type ){
1950 +        
1951 +      case STRING:
1952 +        the_event->err_msg =
1953 +          strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" );
1954 +        return 1;
1955 +        break;
1956 +        
1957 +      case DOUBLE:
1958 +        dampingAlpha = the_event->evt.asmt.rhs.dval;
1959 +        have_damping_alpha = 1;
1960 +        return 1;
1961 +        break;
1962 +        
1963 +      case INT:
1964 +        dampingAlpha = (double)the_event->evt.asmt.rhs.dval;
1965 +        have_damping_alpha = 1;
1966 +        return 1;
1967 +        break;
1968 +        
1969 +      default:
1970 +        the_event->err_msg =
1971 +          strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" );
1972 +        return 0;
1973 +        break;
1974 +      }
1975 +      break;  
1976 +
1977 +    case G_CUTOFFPOLICY:
1978 +      switch( the_type ){
1979 +        
1980 +      case STRING:
1981 +        strcpy(cutoffPolicy, the_event->evt.asmt.rhs.sval);
1982 +
1983 +        for(int i = 0; cutoffPolicy[i] != '\0'; i++)
1984 +          {
1985 +            cutoffPolicy[i] = toupper(cutoffPolicy[i]);
1986 +          }
1987 +        have_cutoff_policy = 1;
1988 +        return 1;
1989 +        break;
1990 +        
1991 +      case DOUBLE:
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 +      case INT:
1998 +        the_event->err_msg =
1999 +          strdup( "Error in parsing meta-data file!\n\tcutoffPolicy should be a string!\n" );
2000 +        return 0;
2001 +        break;
2002 +        
2003 +      default:
2004 +        the_event->err_msg =
2005 +          strdup( "Error in parsing meta-data file!\n\tcutoffPolicy unrecognized.\n" );
2006 +        return 0;
2007 +        break;
2008 +      }
2009 +      break;
2010 +
2011 +      
2012        // add more token cases here.      
2013      }
2014    }

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