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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 586 by gezelter, Wed Sep 7 20:46:46 2005 UTC vs.
Revision 603 by chrisfen, Fri Sep 16 16:07:39 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_PRINTPREESURETENSOR   58
121 < #define G_USE_UNDAMPED_WOLF 59
122 < #define G_USE_DAMPED_WOLF   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  
124   Globals::Globals(){
125    initalize();
# Line 163 | Line 162 | void Globals::initalize(){
162    command_table.insert(CommandMapType::value_type("thermalTime", G_THERMALTIME));
163    command_table.insert(CommandMapType::value_type("mixingRule", G_MIXINGRULE));
164    command_table.insert(CommandMapType::value_type("usePeriodicBoundaryConditions", G_USEPBC));
166 –  command_table.insert(CommandMapType::value_type("useReactionField", G_USERF));
165    command_table.insert(CommandMapType::value_type("targetPressure", G_TARGETPRESSURE));
166    command_table.insert(CommandMapType::value_type("tauThermostat", G_TAUTHERMOSTAT));
167    command_table.insert(CommandMapType::value_type("tauBarostat", G_TAUBAROSTAT));
# Line 196 | Line 194 | void Globals::initalize(){
194    command_table.insert(CommandMapType::value_type("thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING));
195    command_table.insert(CommandMapType::value_type("thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING));
196    command_table.insert(CommandMapType::value_type("surfaceTension", G_SURFACETENSION));
197 <  command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPREESURETENSOR));
198 <  command_table.insert(CommandMapType::value_type("useUndampedWolf", G_USE_UNDAMPED_WOLF));
199 <  command_table.insert(CommandMapType::value_type("useDampedWolf", G_USE_DAMPED_WOLF));
197 >  command_table.insert(CommandMapType::value_type("printPressureTensor", G_PRINTPRESSURETENSOR));
198 >  command_table.insert(CommandMapType::value_type("electrostaticSummationMethod", G_ELECTRO_SUM_METHOD));
199 >  command_table.insert(CommandMapType::value_type("dampingAlpha", G_DAMPING_ALPHA));
200    command_table.insert(CommandMapType::value_type("cutoffPolicy", G_CUTOFFPOLICY));
201  
202    strcpy( mixingRule,"standard");  //default mixing rules to standard.
203    usePBC = 1; //default  periodic boundry conditions to on
206 –  useRF  = 0;
204    useInitTime = 0; // default to pull init time from the init file
205    useInitXSstate = 0; // default to pull the extended state from the init file
206    orthoBoxTolerance = 1E-6;
207    useSolidThermInt = 0; // default solid-state thermodynamic integration to off
208    useLiquidThermInt = 0; // default liquid thermodynamic integration to off
209 +  dampingAlpha = 1.5; // default damping parameter in Wolf Electrostatics
210  
211    have_force_field =  0;
212    have_n_components = 0;
# Line 263 | Line 261 | void Globals::initalize(){
261    have_omega_spring_constant = 0;
262    have_surface_tension = 0;
263    have_print_pressure_tensor = 0;
264 +  have_electro_sum_method = 0;
265 +  have_damping_alpha = 0;
266    have_cutoff_policy = 0;
267   }
268  
# Line 1094 | Line 1094 | int Globals::globalAssign( event* the_event ){
1094        return 0;
1095        break;
1096  
1097 –    case G_USERF:
1098 –      if( the_type == STRING ){
1099 –        
1100 –        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1;
1101 –        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0;
1102 –        else{
1103 –          the_event->err_msg =
1104 –            strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1105 –          return 0;
1106 –        }
1107 –        return 1;
1108 –      }
1109 –      
1110 –      the_event->err_msg =
1111 –        strdup( "Error in parsing meta-data file!\n\tuseReactionField was not \"true\" or \"false\".\n" );
1112 –      return 0;
1113 –      break;
1114 –
1097      case G_TARGETPRESSURE:
1098        switch( the_type ){
1099          
# Line 1880 | Line 1862 | int Globals::globalAssign( event* the_event ){
1862          }
1863          break;
1864  
1865 <    case G_PRINTPREESURETENSOR:
1866 <          if( the_type == STRING ){
1865 >    case G_PRINTPRESSURETENSOR:
1866 >      if( the_type == STRING ){
1867          
1868          if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) {
1869              have_print_pressure_tensor= 1;
# Line 1902 | Line 1884 | int Globals::globalAssign( event* the_event ){
1884            return 0;
1885            break;
1886  
1887 <    case G_USE_UNDAMPED_WOLF:
1888 <      if( the_type == STRING ){
1889 <        
1890 <        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useUndampedWolf = 1;
1891 <        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useUndampedWolf = 0;
1892 <        else{
1893 <          the_event->err_msg =
1894 <          strdup( "Error in parsing meta-data file!\n\tuseUndampedWolf was not \"true\" or \"false\".\n" );
1895 <          return 0;
1896 <        }
1897 <        return 1;
1887 >    case G_ELECTRO_SUM_METHOD:
1888 >      switch( the_type ){
1889 >        
1890 >      case STRING:
1891 >        strcpy(electrostaticSummationMethod, the_event->evt.asmt.rhs.sval);
1892 >
1893 >        for(int i = 0; electrostaticSummationMethod[i] != '\0'; i++)
1894 >          {
1895 >            electrostaticSummationMethod[i] = toupper(electrostaticSummationMethod[i]);
1896 >          }
1897 >        have_electro_sum_method = 1;
1898 >        return 1;
1899 >        break;
1900 >        
1901 >      case DOUBLE:
1902 >        the_event->err_msg =
1903 >          strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1904 >        return 0;
1905 >        break;
1906 >        
1907 >      case INT:
1908 >        the_event->err_msg =
1909 >          strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod should be a string!\n" );
1910 >        return 0;
1911 >        break;
1912 >        
1913 >      default:
1914 >        the_event->err_msg =
1915 >          strdup( "Error in parsing meta-data file!\n\telectrostaticSummationMethod unrecognized.\n" );
1916 >        return 0;
1917 >        break;
1918        }
1917 –      
1918 –      the_event->err_msg =
1919 –      strdup( "Error in parsing meta-data file!\n\tuseUndampedWolf was not \"true\" or \"false\".\n" );
1920 –      return 0;
1919        break;
1920 <      
1921 <    case G_USE_DAMPED_WOLF:
1922 <      if( the_type == STRING ){
1920 >
1921 >    case G_DAMPING_ALPHA:
1922 >      switch( the_type ){
1923 >        
1924 >      case STRING:
1925 >        the_event->err_msg =
1926 >          strdup( "Error in parsing meta-data file!\n\tdampingAlpha is not a double or int.\n" );
1927 >        return 1;
1928 >        break;
1929          
1930 <        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useDampedWolf = 1;
1931 <        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useDampedWolf = 0;
1932 <        else{
1929 <          the_event->err_msg =
1930 <          strdup( "Error in parsing meta-data file!\n\tuseDampedWolf was not \"true\" or \"false\".\n" );
1931 <          return 0;
1932 <        }
1930 >      case DOUBLE:
1931 >        dampingAlpha = the_event->evt.asmt.rhs.dval;
1932 >        have_damping_alpha = 1;
1933          return 1;
1934 +        break;
1935 +        
1936 +      case INT:
1937 +        dampingAlpha = (double)the_event->evt.asmt.rhs.dval;
1938 +        have_damping_alpha = 1;
1939 +        return 1;
1940 +        break;
1941 +        
1942 +      default:
1943 +        the_event->err_msg =
1944 +          strdup( "Error in parsing meta-data file!\n\tdampingAlpha unrecognized.\n" );
1945 +        return 0;
1946 +        break;
1947        }
1948 <      
1949 <      the_event->err_msg =
1937 <      strdup( "Error in parsing meta-data file!\n\tuseDampedWolf was not \"true\" or \"false\".\n" );
1938 <      return 0;
1939 <      break;
1940 <      
1948 >      break;  
1949 >
1950      case G_CUTOFFPOLICY:
1951        switch( the_type ){
1952          

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