ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libBASS/Globals.cpp
(Generate patch)

Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1066 by tim, Tue Feb 24 16:36:33 2004 UTC vs.
Revision 1153 by gezelter, Tue May 11 04:21:52 2004 UTC

# Line 35 | Line 35
35   #define G_BOXZ              14
36   #define G_SAMPLETIME        15
37   #define G_STATUSTIME        16
38 < #define G_ECR               17
39 < #define G_DIELECTRIC        18
40 < #define G_TEMPSET           19
41 < #define G_THERMALTIME       20
42 < #define G_USEPBC            21
43 < #define G_MIXINGRULE        22
44 < #define G_EST               23
38 > #define G_RCUT              17
39 > #define G_RSW               18
40 > #define G_DIELECTRIC        19
41 > #define G_TEMPSET           20
42 > #define G_THERMALTIME       21
43 > #define G_USEPBC            22
44 > #define G_MIXINGRULE        23
45   #define G_USERF             24
46   #define G_TARGETPRESSURE    25
47   #define G_TAUTHERMOSTAT     26
# Line 55 | Line 55
55   #define G_USEINITTIME       34
56   #define G_USEINIT_XS_STATE  35
57   #define G_ORTHOBOXTOLERANCE 36
58 < #define G_LJRCUT            37
59 < #define G_MINIMIZER 38
60 < #define G_MIN_MAXITER 39
61 < #define G_MIN_WRITEFRQ 40
62 < #define G_MIN_STEPSIZE 41
63 < #define G_MIN_FTOL 42
64 < #define G_MIN_GTOL 43
65 < #define G_MIN_LSTOL 44
66 < #define G_MIN_LSMAXITER 45
58 > #define G_MINIMIZER         37
59 > #define G_MIN_MAXITER       38
60 > #define G_MIN_WRITEFRQ      39
61 > #define G_MIN_STEPSIZE      40
62 > #define G_MIN_FTOL          41
63 > #define G_MIN_GTOL          42
64 > #define G_MIN_LSTOL         43
65 > #define G_MIN_LSMAXITER     44
66 > #define G_ZCONSGAP          45
67 > #define G_ZCONSFIXTIME      46
68 > #define G_ZCONSUSINGSMD     47
69  
68 –
70   Globals::Globals(){
71    
72    int i;
# Line 97 | Line 98 | Globals::Globals(){
98    addHash( "sampleTime",    G_SAMPLETIME );
99    addHash( "resetTime",     G_RESETTIME );
100    addHash( "statusTime",    G_STATUSTIME );
101 <  addHash( "electrostaticCutoffRadius",            G_ECR );
101 >  addHash( "cutoffRadius",  G_RCUT );
102 >  addHash( "switchingRadius",  G_RSW );
103    addHash( "dielectric",    G_DIELECTRIC );
104    addHash( "tempSet",       G_TEMPSET );
105    addHash( "thermalTime",   G_THERMALTIME );
106    addHash( "mixingRule",    G_MIXINGRULE);
107    addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
106 –  addHash( "electrostaticSkinThickness",           G_EST );
108    addHash( "useReactionField",                     G_USERF );
109    addHash( "targetPressure",                       G_TARGETPRESSURE);
110    addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
# Line 116 | Line 117 | Globals::Globals(){
117    addHash( "useInitialTime",                       G_USEINITTIME);
118    addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
119    addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
119 –  addHash( "LJrcut",                               G_LJRCUT);
120    addHash( "minimizer", G_MINIMIZER);
121    addHash( "minMaxIter", G_MIN_MAXITER);
122    addHash( "minWriteFrq", G_MIN_WRITEFRQ);
# Line 125 | Line 125 | Globals::Globals(){
125    addHash( "minGTol", G_MIN_GTOL);
126    addHash( "minLSTol", G_MIN_LSTOL);
127    addHash( "minLSMaxIter", G_MIN_LSMAXITER);
128 <  
128 >  addHash( "zconsGap", G_ZCONSGAP);
129 >  addHash( "zconsFixtime", G_ZCONSFIXTIME);
130 >  addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
131  
132    strcpy( mixingRule,"standard");  //default mixing rules to standard.
133    usePBC = 1; //default  periodic boundry conditions to on
134    useRF  = 0;
135 <  useInitTime = 1; // default to pull init time from the init file
136 <  useInitXSstate = 1; // default to pull the extended state from the init file
135 >  useInitTime = 0; // default to pull init time from the init file
136 >  useInitXSstate = 0; // default to pull the extended state from the init file
137    orthoBoxTolerance = 1E-6;
138  
139    have_force_field =  0;
# Line 154 | Line 156 | Globals::Globals(){
156    have_status_time =    0;
157    have_reset_time =     0;
158    have_thermal_time =   0;
159 <  have_ecr =            0;
159 >  have_rcut =           0;
160 >  have_rsw =            0;
161    have_dielectric =     0;
162    have_tempSet =        0;
160 –  have_est =            0;
163    have_target_pressure =0;
164    have_q_mass =         0;
165    have_tau_thermostat = 0;
# Line 166 | Line 168 | Globals::Globals(){
168    have_n_zConstraints = 0;
169    have_zConstraints   = 0;
170    have_zcons_tol = 0;
171 +  have_zcons_gap = 0;
172 +  have_zcons_fixtime = 0;
173 +  have_zcons_using_smd = 0;  
174    have_seed = 0;
175 <  have_ljrcut = 0;
175 >  have_minimizer = 0;
176 >  have_minimizer_maxiteration = 0;
177 >  have_minimizer_writefrq = 0;
178 >  have_minimizer_stepsize = 0;
179 >  have_minimizer_ftol = 0;
180 >  have_minimizer_gtol = 0;
181 >  have_minimizer_ls_tol = 0;
182 >  have_minimizer_ls_maxiteration = 0;
183  
184   }
185  
# Line 841 | Line 853 | int Globals::globalAssign( event* the_event ){
853        default:
854          the_event->err_msg =
855            strdup( "Global error. thermalTime unrecognized.\n" );
844 –        return 0;
845 –        break;
846 –      }
847 –      break;
848 –
849 –    case G_LJRCUT:
850 –      switch( the_type ){
851 –        
852 –      case STRING:
853 –        the_event->err_msg =
854 –          strdup( "Global error. LJrcut is not a double or int.\n" );
855 –        return 0;
856 –        break;
857 –        
858 –      case DOUBLE:
859 –        LJrcut = the_event->evt.asmt.rhs.dval;
860 –        have_ljrcut = 1;
861 –        return 1;
862 –        break;
863 –        
864 –      case INT:
865 –        LJrcut = (double)the_event->evt.asmt.rhs.ival;
866 –        have_ljrcut = 1;
867 –        return 1;
868 –        break;
869 –        
870 –      default:
871 –        the_event->err_msg =
872 –          strdup( "Global error. LJrcut unrecognized.\n" );
856          return 0;
857          break;
858        }
859        break;
860        
861 <    case G_ECR:
861 >    case G_RCUT:
862        switch( the_type ){
863          
864        case STRING:
865          the_event->err_msg =
866 <          strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" );
866 >          strdup( "Global error. cutoffRadius is not a double or int.\n" );
867          return 0;
868          break;
869          
870        case DOUBLE:
871 <        ecr = the_event->evt.asmt.rhs.dval;
872 <        have_ecr = 1;
871 >        rcut = the_event->evt.asmt.rhs.dval;
872 >        have_rcut = 1;
873          return 1;
874          break;
875          
876        case INT:
877 <        ecr = (double)the_event->evt.asmt.rhs.ival;
878 <        have_ecr = 1;
877 >        rcut = (double)the_event->evt.asmt.rhs.ival;
878 >        have_rcut = 1;
879          return 1;
880          break;
881          
882        default:
883          the_event->err_msg =
884 <          strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" );
884 >          strdup( "Global error. cutoffRadius unrecognized.\n" );
885          return 0;
886          break;
887        }
888        break;
889  
890 <    case G_EST:
890 >    case G_RSW:
891        switch( the_type ){
892          
893        case STRING:
894          the_event->err_msg =
895 <          strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" );
895 >          strdup( "Global error. switchingRadius is not a double or int.\n" );
896          return 0;
897          break;
898          
899        case DOUBLE:
900 <        est = the_event->evt.asmt.rhs.dval;
901 <        have_est = 1;
900 >        rsw = the_event->evt.asmt.rhs.dval;
901 >        have_rsw = 1;
902          return 1;
903          break;
904          
905        case INT:
906 <        est = (double)the_event->evt.asmt.rhs.ival;
907 <        have_est = 1;
906 >        rsw = (double)the_event->evt.asmt.rhs.ival;
907 >        have_rsw = 1;
908          return 1;
909          break;
910          
911        default:
912          the_event->err_msg =
913 <          strdup( "Global error. electrostaticSkinThickness unrecognized.\n" );
913 >          strdup( "Global error. switchingRadius unrecognized.\n" );
914          return 0;
915          break;
916        }
# Line 1231 | Line 1214 | int Globals::globalAssign( event* the_event ){
1214            strdup( "Global error. zconsForcePolicy unrecognized.\n" );
1215          return 0;
1216          break;
1217 +      }
1218 +      break;
1219 +      
1220 +    case G_ZCONSGAP:
1221 +      switch( the_type ){
1222 +  
1223 +      case STRING:
1224 +        the_event->err_msg =
1225 +          strdup( "Global error. zcons_gap is not a double or int.\n" );
1226 +        return 0;
1227 +        break;
1228 +  
1229 +      case DOUBLE:
1230 +        zcons_gap = the_event->evt.asmt.rhs.dval;
1231 +        have_zcons_gap= 1;
1232 +        return 1;
1233 +        break;
1234 +  
1235 +      case INT:
1236 +        zcons_gap= (double)the_event->evt.asmt.rhs.ival;
1237 +        have_zcons_gap= 1;
1238 +        return 1;
1239 +        break;
1240 +  
1241 +      default:
1242 +        the_event->err_msg =
1243 +          strdup( "Global error. zcons_gap unrecognized.\n" );
1244 +        return 0;
1245 +        break;
1246 +      }
1247 +      break;
1248 +
1249 +    case G_ZCONSFIXTIME:
1250 +      switch( the_type ){
1251 +  
1252 +      case STRING:
1253 +        the_event->err_msg =
1254 +          strdup( "Global error. zcons_fixtime is not a double or int.\n" );
1255 +        return 0;
1256 +        break;
1257 +  
1258 +      case DOUBLE:
1259 +        zcons_fixtime= the_event->evt.asmt.rhs.dval;
1260 +        have_zcons_fixtime= 1;
1261 +        return 1;
1262 +        break;
1263 +  
1264 +      case INT:
1265 +        zcons_fixtime= (double)the_event->evt.asmt.rhs.ival;
1266 +        have_zcons_fixtime= 1;
1267 +        return 1;
1268 +        break;
1269 +  
1270 +      default:
1271 +        the_event->err_msg =
1272 +          strdup( "Global error. zcons_fixtime unrecognized.\n" );
1273 +        return 0;
1274 +        break;
1275        }
1276        break;
1277  
1278 +    case G_ZCONSUSINGSMD:
1279 +      switch( the_type ){
1280 +  
1281 +      case STRING:
1282 +        the_event->err_msg =
1283 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1284 +        return 0;
1285 +        break;
1286 +  
1287 +      case DOUBLE:
1288 +        the_event->err_msg =
1289 +          strdup( "Global error. zcons_fixtime is not an  int.\n" );
1290 +        return 0;
1291 +        break;
1292 +  
1293 +      case INT:
1294 +        zcons_using_smd= the_event->evt.asmt.rhs.ival;
1295 +        have_zcons_using_smd= 1;
1296 +        return 1;
1297 +        break;
1298 +  
1299 +      default:
1300 +        the_event->err_msg =
1301 +          strdup( "Global error. zcons_usingsmd unrecognized.\n" );
1302 +        return 0;
1303 +        break;
1304 +      }
1305 +      break;
1306 +      
1307      case G_MINIMIZER:
1308        switch( the_type ){
1309  
# Line 1561 | Line 1631 | char* Globals::checkMe( void ){
1631      strcat( err, "\t->targetTemp\n" );
1632      have_err= 1;
1633    }
1564 –
1634    
1635    if(!have_minimizer)
1636      if( !have_ensemble ){

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines