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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 598 by chrisfen, Thu Sep 15 00:14:35 2005 UTC vs.
Revision 609 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
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
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 163 | 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));
166 –  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 197 | Line 196 | void Globals::initalize(){
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("coulombicCorrection", G_COULOMBIC_CORRECTION));
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  
204    strcpy( mixingRule,"standard");  //default mixing rules to standard.
205    usePBC = 1; //default  periodic boundry conditions to on
206 –  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 264 | Line 264 | void Globals::initalize(){
264    have_omega_spring_constant = 0;
265    have_surface_tension = 0;
266    have_print_pressure_tensor = 0;
267 <  have_coulombic_correction = 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 1094 | Line 1095 | int Globals::globalAssign( event* the_event ){
1095        
1096        the_event->err_msg =
1097          strdup( "Error in parsing meta-data file!\n\tusePeriodicBoundaryConditions was not \"true\" or \"false\".\n" );
1097 –      return 0;
1098 –      break;
1099 –
1100 –    case G_USERF:
1101 –      if( the_type == STRING ){
1102 –        
1103 –        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1104 –        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1105 –        else{
1106 –          the_event->err_msg =
1107 –            strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1108 –          return 0;
1109 –        }
1110 –        return 1;
1111 –      }
1112 –      
1113 –      the_event->err_msg =
1114 –        strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1098        return 0;
1099        break;
1100  
# Line 1905 | Line 1888 | int Globals::globalAssign( event* the_event ){
1888            return 0;
1889            break;
1890  
1891 <    case G_COULOMBIC_CORRECTION:
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(coulombicCorrection, the_event->evt.asmt.rhs.sval);
1918 >        strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval);
1919  
1920 <        for(int i = 0; coulombicCorrection[i] != '\0'; i++)
1920 >        for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++)
1921            {
1922 <            coulombicCorrection[i] = toupper(coulombicCorrection[i]);
1922 >            electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]);
1923            }
1924 <        have_coulombic_correction = 1;
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\tcoulombicCorrection should be a string!\n" );
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\tcoulombicCorrection should be a string!\n" );
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\tcoulombicCorrection unrecognized.\n" );
1942 >          strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" );
1943          return 0;
1944          break;
1945        }

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