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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1137 by gezelter, Wed Apr 28 21:39:12 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
67 < #define G_ZCONSGAP 46
68 < #define G_ZCONSFIXTIME 47
69 < #define G_ZCONSUSINGSMD 48
70 < #define G_USEMOLECULARCUTOFFS 49
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  
70   Globals::Globals(){
71    
# Line 100 | 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);
109 –  addHash( "electrostaticSkinThickness",           G_EST );
108    addHash( "useReactionField",                     G_USERF );
109    addHash( "targetPressure",                       G_TARGETPRESSURE);
110    addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
# Line 119 | Line 117 | Globals::Globals(){
117    addHash( "useInitialTime",                       G_USEINITTIME);
118    addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
119    addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
122 –  addHash( "LJrcut",                               G_LJRCUT);
120    addHash( "minimizer", G_MINIMIZER);
121    addHash( "minMaxIter", G_MIN_MAXITER);
122    addHash( "minWriteFrq", G_MIN_WRITEFRQ);
# Line 131 | Line 128 | Globals::Globals(){
128    addHash( "zconsGap", G_ZCONSGAP);
129    addHash( "zconsFixtime", G_ZCONSFIXTIME);
130    addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
134 –  addHash( "useMolecularCutoffs", G_USEMOLECULARCUTOFFS);
131  
132    strcpy( mixingRule,"standard");  //default mixing rules to standard.
133    usePBC = 1; //default  periodic boundry conditions to on
134    useRF  = 0;
139 –  useMolecularCutoffs = 0;
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;
# Line 161 | 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;
167 –  have_est =            0;
163    have_target_pressure =0;
164    have_q_mass =         0;
165    have_tau_thermostat = 0;
# Line 177 | Line 172 | Globals::Globals(){
172    have_zcons_fixtime = 0;
173    have_zcons_using_smd = 0;  
174    have_seed = 0;
180 –  have_ljrcut = 0;
175    have_minimizer = 0;
176    have_minimizer_maxiteration = 0;
177    have_minimizer_writefrq = 0;
# Line 186 | Line 180 | Globals::Globals(){
180    have_minimizer_gtol = 0;
181    have_minimizer_ls_tol = 0;
182    have_minimizer_ls_maxiteration = 0;
189 –  have_use_molecular_cutoffs = 0;
183  
184   }
185  
# Line 860 | Line 853 | int Globals::globalAssign( event* the_event ){
853        default:
854          the_event->err_msg =
855            strdup( "Global error. thermalTime unrecognized.\n" );
863 –        return 0;
864 –        break;
865 –      }
866 –      break;
867 –
868 –    case G_LJRCUT:
869 –      switch( the_type ){
870 –        
871 –      case STRING:
872 –        the_event->err_msg =
873 –          strdup( "Global error. LJrcut is not a double or int.\n" );
874 –        return 0;
875 –        break;
876 –        
877 –      case DOUBLE:
878 –        LJrcut = the_event->evt.asmt.rhs.dval;
879 –        have_ljrcut = 1;
880 –        return 1;
881 –        break;
882 –        
883 –      case INT:
884 –        LJrcut = (double)the_event->evt.asmt.rhs.ival;
885 –        have_ljrcut = 1;
886 –        return 1;
887 –        break;
888 –        
889 –      default:
890 –        the_event->err_msg =
891 –          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 1071 | Line 1035 | int Globals::globalAssign( event* the_event ){
1035        
1036        the_event->err_msg =
1037          strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" );
1074 –      return 0;
1075 –      break;
1076 –
1077 –    case G_USEMOLECULARCUTOFFS:
1078 –      if( the_type == STRING ){
1079 –        
1080 –        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useMolecularCutoffs = 1;
1081 –        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useMolecularCutoffs = 0;
1082 –        else{
1083 –          the_event->err_msg =
1084 –            strdup( "Global error. useMolecularCutoffs was not \"true\" or \"false\".\n" );
1085 –          return 0;
1086 –        }
1087 –        return 1;
1088 –      }
1089 –      
1090 –      the_event->err_msg =
1091 –        strdup( "Global error. useMolecularCutoffs was not \"true\" or \"false\".\n" );
1038        return 0;
1039        break;
1040  

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