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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (file contents):
Revision 1093 by tim, Wed Mar 17 14:22:59 2004 UTC vs.
Revision 1260 by gezelter, Fri Jun 11 14:13:54 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
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 > #define G_USE_SOLID_THERM_INT     48
70 > #define G_USE_LIQUID_THERM_INT    49
71 > #define G_THERM_INT_LAMBDA  50
72 > #define G_THERM_INT_K       51
73 > #define G_FORCEFIELD_VARIANT 52
74  
75   Globals::Globals(){
76    
# Line 99 | Line 103 | Globals::Globals(){
103    addHash( "sampleTime",    G_SAMPLETIME );
104    addHash( "resetTime",     G_RESETTIME );
105    addHash( "statusTime",    G_STATUSTIME );
106 <  addHash( "electrostaticCutoffRadius",            G_ECR );
106 >  addHash( "cutoffRadius",  G_RCUT );
107 >  addHash( "switchingRadius",  G_RSW );
108    addHash( "dielectric",    G_DIELECTRIC );
109    addHash( "tempSet",       G_TEMPSET );
110    addHash( "thermalTime",   G_THERMALTIME );
111    addHash( "mixingRule",    G_MIXINGRULE);
112    addHash( "usePeriodicBoundaryConditions",        G_USEPBC);
108 –  addHash( "electrostaticSkinThickness",           G_EST );
113    addHash( "useReactionField",                     G_USERF );
114    addHash( "targetPressure",                       G_TARGETPRESSURE);
115    addHash( "tauThermostat",                        G_TAUTHERMOSTAT);
# Line 118 | Line 122 | Globals::Globals(){
122    addHash( "useInitialTime",                       G_USEINITTIME);
123    addHash( "useInitialExtendedSystemState",        G_USEINIT_XS_STATE);
124    addHash( "orthoBoxTolerance",                    G_ORTHOBOXTOLERANCE);
125 <  addHash( "LJrcut",                               G_LJRCUT);
126 <  addHash( "minimizer", G_MINIMIZER);
127 <  addHash( "minMaxIter", G_MIN_MAXITER);
128 <  addHash( "minWriteFrq", G_MIN_WRITEFRQ);
129 <  addHash( "minStepSize", G_MIN_STEPSIZE);
130 <  addHash( "minFTol", G_MIN_FTOL);
131 <  addHash( "minGTol", G_MIN_GTOL);
132 <  addHash( "minLSTol", G_MIN_LSTOL);
133 <  addHash( "minLSMaxIter", G_MIN_LSMAXITER);
134 <  addHash( "zconsGap", G_ZCONSGAP);
135 <  addHash( "zconsFixtime", G_ZCONSFIXTIME);
136 <    addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
125 >  addHash( "minimizer",                            G_MINIMIZER);
126 >  addHash( "minMaxIter",                           G_MIN_MAXITER);
127 >  addHash( "minWriteFrq",                          G_MIN_WRITEFRQ);
128 >  addHash( "minStepSize",                          G_MIN_STEPSIZE);
129 >  addHash( "minFTol",                              G_MIN_FTOL);
130 >  addHash( "minGTol",                              G_MIN_GTOL);
131 >  addHash( "minLSTol",                             G_MIN_LSTOL);
132 >  addHash( "minLSMaxIter",                         G_MIN_LSMAXITER);
133 >  addHash( "zconsGap",                             G_ZCONSGAP);
134 >  addHash( "zconsFixtime",                         G_ZCONSFIXTIME);
135 >  addHash( "zconsUsingSMD",                        G_ZCONSUSINGSMD);
136 >  addHash( "useSolidThermInt",                     G_USE_SOLID_THERM_INT);
137 >  addHash( "useLiquidThermInt",                    G_USE_LIQUID_THERM_INT);
138 >  addHash( "thermodynamicIntegrationLambda",       G_THERM_INT_LAMBDA);
139 >  addHash( "thermodynamicIntegrationK",            G_THERM_INT_K);
140 >  addHash( "forceFieldVariant",                    G_FORCEFIELD_VARIANT);
141  
142    strcpy( mixingRule,"standard");  //default mixing rules to standard.
143    usePBC = 1; //default  periodic boundry conditions to on
144    useRF  = 0;
145 <  useInitTime = 1; // default to pull init time from the init file
146 <  useInitXSstate = 1; // default to pull the extended state from the init file
145 >  useInitTime = 0; // default to pull init time from the init file
146 >  useInitXSstate = 0; // default to pull the extended state from the init file
147    orthoBoxTolerance = 1E-6;
148 +  useSolidThermInt = 0; // default solid-state thermodynamic integration to off
149 +  useLiquidThermInt = 0; // default liquid thermodynamic integration to off
150  
151    have_force_field =  0;
152    have_n_components = 0;
# Line 158 | Line 168 | Globals::Globals(){
168    have_status_time =    0;
169    have_reset_time =     0;
170    have_thermal_time =   0;
171 <  have_ecr =            0;
171 >  have_rcut =           0;
172 >  have_rsw =            0;
173    have_dielectric =     0;
174    have_tempSet =        0;
164 –  have_est =            0;
175    have_target_pressure =0;
176    have_q_mass =         0;
177    have_tau_thermostat = 0;
# Line 174 | Line 184 | Globals::Globals(){
184    have_zcons_fixtime = 0;
185    have_zcons_using_smd = 0;  
186    have_seed = 0;
187 <  have_ljrcut = 0;
187 >  have_minimizer = 0;
188 >  have_minimizer_maxiteration = 0;
189 >  have_minimizer_writefrq = 0;
190 >  have_minimizer_stepsize = 0;
191 >  have_minimizer_ftol = 0;
192 >  have_minimizer_gtol = 0;
193 >  have_minimizer_ls_tol = 0;
194 >  have_minimizer_ls_maxiteration = 0;
195 >  have_thermodynamic_integration_lambda = 0;
196 >  have_thermodynamic_integration_k = 0;
197 >  have_forcefield_variant = 0;
198  
199   }
200  
# Line 848 | Line 868 | int Globals::globalAssign( event* the_event ){
868        default:
869          the_event->err_msg =
870            strdup( "Global error. thermalTime unrecognized.\n" );
851 –        return 0;
852 –        break;
853 –      }
854 –      break;
855 –
856 –    case G_LJRCUT:
857 –      switch( the_type ){
858 –        
859 –      case STRING:
860 –        the_event->err_msg =
861 –          strdup( "Global error. LJrcut is not a double or int.\n" );
871          return 0;
872          break;
864 –        
865 –      case DOUBLE:
866 –        LJrcut = the_event->evt.asmt.rhs.dval;
867 –        have_ljrcut = 1;
868 –        return 1;
869 –        break;
870 –        
871 –      case INT:
872 –        LJrcut = (double)the_event->evt.asmt.rhs.ival;
873 –        have_ljrcut = 1;
874 –        return 1;
875 –        break;
876 –        
877 –      default:
878 –        the_event->err_msg =
879 –          strdup( "Global error. LJrcut unrecognized.\n" );
880 –        return 0;
881 –        break;
873        }
874        break;
875        
876 <    case G_ECR:
876 >    case G_RCUT:
877        switch( the_type ){
878          
879        case STRING:
880          the_event->err_msg =
881 <          strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" );
881 >          strdup( "Global error. cutoffRadius is not a double or int.\n" );
882          return 0;
883          break;
884          
885        case DOUBLE:
886 <        ecr = the_event->evt.asmt.rhs.dval;
887 <        have_ecr = 1;
886 >        rcut = the_event->evt.asmt.rhs.dval;
887 >        have_rcut = 1;
888          return 1;
889          break;
890          
891        case INT:
892 <        ecr = (double)the_event->evt.asmt.rhs.ival;
893 <        have_ecr = 1;
892 >        rcut = (double)the_event->evt.asmt.rhs.ival;
893 >        have_rcut = 1;
894          return 1;
895          break;
896          
897        default:
898          the_event->err_msg =
899 <          strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" );
899 >          strdup( "Global error. cutoffRadius unrecognized.\n" );
900          return 0;
901          break;
902        }
903        break;
904  
905 <    case G_EST:
905 >    case G_RSW:
906        switch( the_type ){
907          
908        case STRING:
909          the_event->err_msg =
910 <          strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" );
910 >          strdup( "Global error. switchingRadius is not a double or int.\n" );
911          return 0;
912          break;
913          
914        case DOUBLE:
915 <        est = the_event->evt.asmt.rhs.dval;
916 <        have_est = 1;
915 >        rsw = the_event->evt.asmt.rhs.dval;
916 >        have_rsw = 1;
917          return 1;
918          break;
919          
920        case INT:
921 <        est = (double)the_event->evt.asmt.rhs.ival;
922 <        have_est = 1;
921 >        rsw = (double)the_event->evt.asmt.rhs.ival;
922 >        have_rsw = 1;
923          return 1;
924          break;
925          
926        default:
927          the_event->err_msg =
928 <          strdup( "Global error. electrostaticSkinThickness unrecognized.\n" );
928 >          strdup( "Global error. switchingRadius unrecognized.\n" );
929          return 0;
930          break;
931        }
# Line 1371 | Line 1362 | int Globals::globalAssign( event* the_event ){
1362          break;
1363          
1364        case DOUBLE:
1365 <        minimizer_maxiteration = the_event->evt.asmt.rhs.dval;
1365 >        minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval;
1366          have_minimizer_maxiteration = 1;
1367          return 1;
1368          break;
# Line 1594 | Line 1585 | int Globals::globalAssign( event* the_event ){
1585          break;
1586        }
1587        break;
1588 <      // add more token cases here.
1588 >
1589 >    case G_USE_SOLID_THERM_INT:
1590 >      if( the_type == STRING ){
1591 >        
1592 >        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1;
1593 >        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0;
1594 >        else{
1595 >          the_event->err_msg =
1596 >            strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" );
1597 >          return 0;
1598 >        }
1599 >        return 1;
1600 >      }
1601 >      
1602 >      the_event->err_msg =
1603 >        strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" );
1604 >      return 0;
1605 >      break;
1606  
1607 +    case G_USE_LIQUID_THERM_INT:
1608 +      if( the_type == STRING ){
1609 +        
1610 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1;
1611 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0;
1612 +        else{
1613 +          the_event->err_msg =
1614 +            strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
1615 +          return 0;
1616 +        }
1617 +        return 1;
1618 +      }
1619 +      
1620 +      the_event->err_msg =
1621 +        strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" );
1622 +      return 0;
1623 +      break;
1624 +
1625 +    case G_THERM_INT_LAMBDA:
1626 +      switch( the_type ){
1627 +        
1628 +      case STRING:
1629 +        the_event->err_msg =
1630 +          strdup( "Global error. thermodynamicIntegrationLambda is not a double or int.\n" );
1631 +        return 1;
1632 +        break;
1633 +        
1634 +      case DOUBLE:
1635 +        thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval;
1636 +        have_thermodynamic_integration_lambda = 1;
1637 +        return 1;
1638 +        break;
1639 +        
1640 +      case INT:
1641 +        thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval;
1642 +        have_thermodynamic_integration_lambda = 1;
1643 +        return 1;
1644 +        break;
1645 +        
1646 +      default:
1647 +        the_event->err_msg =
1648 +          strdup( "Global error. thermodynamicIntegrationLambda unrecognized.\n" );
1649 +        return 0;
1650 +        break;
1651 +      }
1652 +      break;      
1653 +
1654 +    case G_THERM_INT_K:
1655 +      switch( the_type ){
1656 +        
1657 +      case STRING:
1658 +        the_event->err_msg =
1659 +          strdup( "Global error. thermodynamicIntegrationK is not a double or int.\n" );
1660 +        return 1;
1661 +        break;
1662 +        
1663 +      case DOUBLE:
1664 +        thermodynamic_integration_k = the_event->evt.asmt.rhs.dval;
1665 +        have_thermodynamic_integration_k = 1;
1666 +        return 1;
1667 +        break;
1668 +        
1669 +      case INT:
1670 +        thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval;
1671 +        have_thermodynamic_integration_k = 1;
1672 +        return 1;
1673 +        break;
1674 +        
1675 +      default:
1676 +        the_event->err_msg =
1677 +          strdup( "Global error. thermodynamicIntegrationK unrecognized.\n" );
1678 +        return 0;
1679 +        break;
1680 +      }
1681 +      break;      
1682 +    case G_FORCEFIELD_VARIANT:
1683 +      if( the_type == STRING ){
1684 +        strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval );
1685 +        have_forcefield_variant = 1;
1686 +        return 1;
1687 +      }
1688 +      
1689 +      the_event->err_msg =
1690 +        strdup( "Global error. forceFieldVariant was not a string assignment.\n" );
1691 +      return 0;
1692 +      break;      
1693 +      // add more token cases here.      
1694      }
1695    }
1696    
# Line 1655 | Line 1750 | char* Globals::checkMe( void ){
1750      strcat( err, "\t->targetTemp\n" );
1751      have_err= 1;
1752    }
1658 –
1753    
1754    if(!have_minimizer)
1755      if( !have_ensemble ){

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