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 |
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 |
> |
#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 |
|
|
74 |
|
Globals::Globals(){ |
75 |
|
|
102 |
|
addHash( "sampleTime", G_SAMPLETIME ); |
103 |
|
addHash( "resetTime", G_RESETTIME ); |
104 |
|
addHash( "statusTime", G_STATUSTIME ); |
105 |
< |
addHash( "electrostaticCutoffRadius", G_ECR ); |
105 |
> |
addHash( "cutoffRadius", G_RCUT ); |
106 |
> |
addHash( "switchingRadius", G_RSW ); |
107 |
|
addHash( "dielectric", G_DIELECTRIC ); |
108 |
|
addHash( "tempSet", G_TEMPSET ); |
109 |
|
addHash( "thermalTime", G_THERMALTIME ); |
110 |
|
addHash( "mixingRule", G_MIXINGRULE); |
111 |
|
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
109 |
– |
addHash( "electrostaticSkinThickness", G_EST ); |
112 |
|
addHash( "useReactionField", G_USERF ); |
113 |
|
addHash( "targetPressure", G_TARGETPRESSURE); |
114 |
|
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
121 |
|
addHash( "useInitialTime", G_USEINITTIME); |
122 |
|
addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE); |
123 |
|
addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE); |
124 |
< |
addHash( "LJrcut", G_LJRCUT); |
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( "useMolecularCutoffs", G_USEMOLECULARCUTOFFS); |
124 |
> |
addHash( "minimizer", G_MINIMIZER); |
125 |
> |
addHash( "minMaxIter", G_MIN_MAXITER); |
126 |
> |
addHash( "minWriteFrq", G_MIN_WRITEFRQ); |
127 |
> |
addHash( "minStepSize", G_MIN_STEPSIZE); |
128 |
> |
addHash( "minFTol", G_MIN_FTOL); |
129 |
> |
addHash( "minGTol", G_MIN_GTOL); |
130 |
> |
addHash( "minLSTol", G_MIN_LSTOL); |
131 |
> |
addHash( "minLSMaxIter", G_MIN_LSMAXITER); |
132 |
> |
addHash( "zconsGap", G_ZCONSGAP); |
133 |
> |
addHash( "zconsFixtime", G_ZCONSFIXTIME); |
134 |
> |
addHash( "zconsUsingSMD", G_ZCONSUSINGSMD); |
135 |
> |
addHash( "useSolidThermInt", G_USE_SOLID_THERM_INT); |
136 |
> |
addHash( "useLiquidThermInt", G_USE_LIQUID_THERM_INT); |
137 |
> |
addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); |
138 |
> |
addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
139 |
|
|
140 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
141 |
|
usePBC = 1; //default periodic boundry conditions to on |
142 |
|
useRF = 0; |
139 |
– |
useMolecularCutoffs = 0; |
143 |
|
useInitTime = 0; // default to pull init time from the init file |
144 |
|
useInitXSstate = 0; // default to pull the extended state from the init file |
145 |
|
orthoBoxTolerance = 1E-6; |
146 |
+ |
useSolidThermInt = 0; // default solid-state thermodynamic integration to off |
147 |
+ |
useLiquidThermInt = 0; // default liquid thermodynamic integration to off |
148 |
|
|
149 |
|
have_force_field = 0; |
150 |
|
have_n_components = 0; |
166 |
|
have_status_time = 0; |
167 |
|
have_reset_time = 0; |
168 |
|
have_thermal_time = 0; |
169 |
< |
have_ecr = 0; |
169 |
> |
have_rcut = 0; |
170 |
> |
have_rsw = 0; |
171 |
|
have_dielectric = 0; |
172 |
|
have_tempSet = 0; |
167 |
– |
have_est = 0; |
173 |
|
have_target_pressure =0; |
174 |
|
have_q_mass = 0; |
175 |
|
have_tau_thermostat = 0; |
182 |
|
have_zcons_fixtime = 0; |
183 |
|
have_zcons_using_smd = 0; |
184 |
|
have_seed = 0; |
180 |
– |
have_ljrcut = 0; |
185 |
|
have_minimizer = 0; |
186 |
|
have_minimizer_maxiteration = 0; |
187 |
|
have_minimizer_writefrq = 0; |
190 |
|
have_minimizer_gtol = 0; |
191 |
|
have_minimizer_ls_tol = 0; |
192 |
|
have_minimizer_ls_maxiteration = 0; |
193 |
< |
have_use_molecular_cutoffs = 0; |
193 |
> |
have_thermodynamic_integration_lambda = 0; |
194 |
> |
have_thermodynamic_integration_k = 0; |
195 |
|
|
196 |
|
} |
197 |
|
|
869 |
|
break; |
870 |
|
} |
871 |
|
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" ); |
892 |
– |
return 0; |
893 |
– |
break; |
894 |
– |
} |
895 |
– |
break; |
872 |
|
|
873 |
< |
case G_ECR: |
873 |
> |
case G_RCUT: |
874 |
|
switch( the_type ){ |
875 |
|
|
876 |
|
case STRING: |
877 |
|
the_event->err_msg = |
878 |
< |
strdup( "Global error. electrostaticCutoffRadius is not a double or int.\n" ); |
878 |
> |
strdup( "Global error. cutoffRadius is not a double or int.\n" ); |
879 |
|
return 0; |
880 |
|
break; |
881 |
|
|
882 |
|
case DOUBLE: |
883 |
< |
ecr = the_event->evt.asmt.rhs.dval; |
884 |
< |
have_ecr = 1; |
883 |
> |
rcut = the_event->evt.asmt.rhs.dval; |
884 |
> |
have_rcut = 1; |
885 |
|
return 1; |
886 |
|
break; |
887 |
|
|
888 |
|
case INT: |
889 |
< |
ecr = (double)the_event->evt.asmt.rhs.ival; |
890 |
< |
have_ecr = 1; |
889 |
> |
rcut = (double)the_event->evt.asmt.rhs.ival; |
890 |
> |
have_rcut = 1; |
891 |
|
return 1; |
892 |
|
break; |
893 |
|
|
894 |
|
default: |
895 |
|
the_event->err_msg = |
896 |
< |
strdup( "Global error. electrostaticCutoffRadius unrecognized.\n" ); |
896 |
> |
strdup( "Global error. cutoffRadius unrecognized.\n" ); |
897 |
|
return 0; |
898 |
|
break; |
899 |
|
} |
900 |
|
break; |
901 |
|
|
902 |
< |
case G_EST: |
902 |
> |
case G_RSW: |
903 |
|
switch( the_type ){ |
904 |
|
|
905 |
|
case STRING: |
906 |
|
the_event->err_msg = |
907 |
< |
strdup( "Global error. electrostaticSkinThickness is not a double or int.\n" ); |
907 |
> |
strdup( "Global error. switchingRadius is not a double or int.\n" ); |
908 |
|
return 0; |
909 |
|
break; |
910 |
|
|
911 |
|
case DOUBLE: |
912 |
< |
est = the_event->evt.asmt.rhs.dval; |
913 |
< |
have_est = 1; |
912 |
> |
rsw = the_event->evt.asmt.rhs.dval; |
913 |
> |
have_rsw = 1; |
914 |
|
return 1; |
915 |
|
break; |
916 |
|
|
917 |
|
case INT: |
918 |
< |
est = (double)the_event->evt.asmt.rhs.ival; |
919 |
< |
have_est = 1; |
918 |
> |
rsw = (double)the_event->evt.asmt.rhs.ival; |
919 |
> |
have_rsw = 1; |
920 |
|
return 1; |
921 |
|
break; |
922 |
|
|
923 |
|
default: |
924 |
|
the_event->err_msg = |
925 |
< |
strdup( "Global error. electrostaticSkinThickness unrecognized.\n" ); |
925 |
> |
strdup( "Global error. switchingRadius unrecognized.\n" ); |
926 |
|
return 0; |
927 |
|
break; |
928 |
|
} |
1047 |
|
|
1048 |
|
the_event->err_msg = |
1049 |
|
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" ); |
1050 |
|
return 0; |
1051 |
|
break; |
1052 |
|
|
1359 |
|
break; |
1360 |
|
|
1361 |
|
case DOUBLE: |
1362 |
< |
minimizer_maxiteration = the_event->evt.asmt.rhs.dval; |
1362 |
> |
minimizer_maxiteration = (int)the_event->evt.asmt.rhs.dval; |
1363 |
|
have_minimizer_maxiteration = 1; |
1364 |
|
return 1; |
1365 |
|
break; |
1580 |
|
strdup( "Global error. seed unrecognized.\n" ); |
1581 |
|
return 0; |
1582 |
|
break; |
1583 |
+ |
} |
1584 |
+ |
break; |
1585 |
+ |
|
1586 |
+ |
case G_USE_SOLID_THERM_INT: |
1587 |
+ |
if( the_type == STRING ){ |
1588 |
+ |
|
1589 |
+ |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 1; |
1590 |
+ |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useSolidThermInt = 0; |
1591 |
+ |
else{ |
1592 |
+ |
the_event->err_msg = |
1593 |
+ |
strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" ); |
1594 |
+ |
return 0; |
1595 |
+ |
} |
1596 |
+ |
return 1; |
1597 |
+ |
} |
1598 |
+ |
|
1599 |
+ |
the_event->err_msg = |
1600 |
+ |
strdup( "Global error. useSolidThermInt was not \"true\" or \"false\".\n" ); |
1601 |
+ |
return 0; |
1602 |
+ |
break; |
1603 |
+ |
|
1604 |
+ |
case G_USE_LIQUID_THERM_INT: |
1605 |
+ |
if( the_type == STRING ){ |
1606 |
+ |
|
1607 |
+ |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 1; |
1608 |
+ |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useLiquidThermInt = 0; |
1609 |
+ |
else{ |
1610 |
+ |
the_event->err_msg = |
1611 |
+ |
strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" ); |
1612 |
+ |
return 0; |
1613 |
+ |
} |
1614 |
+ |
return 1; |
1615 |
|
} |
1616 |
+ |
|
1617 |
+ |
the_event->err_msg = |
1618 |
+ |
strdup( "Global error. useLiquidThermInt was not \"true\" or \"false\".\n" ); |
1619 |
+ |
return 0; |
1620 |
|
break; |
1621 |
+ |
|
1622 |
+ |
case G_THERM_INT_LAMBDA: |
1623 |
+ |
switch( the_type ){ |
1624 |
+ |
|
1625 |
+ |
case STRING: |
1626 |
+ |
the_event->err_msg = |
1627 |
+ |
strdup( "Global error. thermodynamicIntegrationLambda is not a double or int.\n" ); |
1628 |
+ |
return 1; |
1629 |
+ |
break; |
1630 |
+ |
|
1631 |
+ |
case DOUBLE: |
1632 |
+ |
thermodynamic_integration_lambda = the_event->evt.asmt.rhs.dval; |
1633 |
+ |
have_thermodynamic_integration_lambda = 1; |
1634 |
+ |
return 1; |
1635 |
+ |
break; |
1636 |
+ |
|
1637 |
+ |
case INT: |
1638 |
+ |
thermodynamic_integration_lambda = (double)the_event->evt.asmt.rhs.dval; |
1639 |
+ |
have_thermodynamic_integration_lambda = 1; |
1640 |
+ |
return 1; |
1641 |
+ |
break; |
1642 |
+ |
|
1643 |
+ |
default: |
1644 |
+ |
the_event->err_msg = |
1645 |
+ |
strdup( "Global error. thermodynamicIntegrationLambda unrecognized.\n" ); |
1646 |
+ |
return 0; |
1647 |
+ |
break; |
1648 |
+ |
} |
1649 |
+ |
break; |
1650 |
+ |
|
1651 |
+ |
case G_THERM_INT_K: |
1652 |
+ |
switch( the_type ){ |
1653 |
+ |
|
1654 |
+ |
case STRING: |
1655 |
+ |
the_event->err_msg = |
1656 |
+ |
strdup( "Global error. thermodynamicIntegrationK is not a double or int.\n" ); |
1657 |
+ |
return 1; |
1658 |
+ |
break; |
1659 |
+ |
|
1660 |
+ |
case DOUBLE: |
1661 |
+ |
thermodynamic_integration_k = the_event->evt.asmt.rhs.dval; |
1662 |
+ |
have_thermodynamic_integration_k = 1; |
1663 |
+ |
return 1; |
1664 |
+ |
break; |
1665 |
+ |
|
1666 |
+ |
case INT: |
1667 |
+ |
thermodynamic_integration_k = (double)the_event->evt.asmt.rhs.dval; |
1668 |
+ |
have_thermodynamic_integration_k = 1; |
1669 |
+ |
return 1; |
1670 |
+ |
break; |
1671 |
+ |
|
1672 |
+ |
default: |
1673 |
+ |
the_event->err_msg = |
1674 |
+ |
strdup( "Global error. thermodynamicIntegrationK unrecognized.\n" ); |
1675 |
+ |
return 0; |
1676 |
+ |
break; |
1677 |
+ |
} |
1678 |
+ |
break; |
1679 |
|
// add more token cases here. |
1680 |
|
|
1681 |
|
} |