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 |
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 |
|
|
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); |
107 |
– |
addHash( "electrostaticSkinThickness", G_EST ); |
113 |
|
addHash( "useReactionField", G_USERF ); |
114 |
|
addHash( "targetPressure", G_TARGETPRESSURE); |
115 |
|
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
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); |
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; |
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; |
162 |
– |
have_est = 0; |
175 |
|
have_target_pressure =0; |
176 |
|
have_q_mass = 0; |
177 |
|
have_tau_thermostat = 0; |
180 |
|
have_n_zConstraints = 0; |
181 |
|
have_zConstraints = 0; |
182 |
|
have_zcons_tol = 0; |
183 |
+ |
have_zcons_gap = 0; |
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 |
|
|
872 |
|
break; |
873 |
|
} |
874 |
|
break; |
850 |
– |
|
851 |
– |
case G_LJRCUT: |
852 |
– |
switch( the_type ){ |
853 |
– |
|
854 |
– |
case STRING: |
855 |
– |
the_event->err_msg = |
856 |
– |
strdup( "Global error. LJrcut is not a double or int.\n" ); |
857 |
– |
return 0; |
858 |
– |
break; |
859 |
– |
|
860 |
– |
case DOUBLE: |
861 |
– |
LJrcut = the_event->evt.asmt.rhs.dval; |
862 |
– |
have_ljrcut = 1; |
863 |
– |
return 1; |
864 |
– |
break; |
865 |
– |
|
866 |
– |
case INT: |
867 |
– |
LJrcut = (double)the_event->evt.asmt.rhs.ival; |
868 |
– |
have_ljrcut = 1; |
869 |
– |
return 1; |
870 |
– |
break; |
871 |
– |
|
872 |
– |
default: |
873 |
– |
the_event->err_msg = |
874 |
– |
strdup( "Global error. LJrcut unrecognized.\n" ); |
875 |
– |
return 0; |
876 |
– |
break; |
877 |
– |
} |
878 |
– |
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 |
|
} |
1285 |
|
default: |
1286 |
|
the_event->err_msg = |
1287 |
|
strdup( "Global error. zcons_fixtime unrecognized.\n" ); |
1288 |
+ |
return 0; |
1289 |
+ |
break; |
1290 |
+ |
} |
1291 |
+ |
break; |
1292 |
+ |
|
1293 |
+ |
case G_ZCONSUSINGSMD: |
1294 |
+ |
switch( the_type ){ |
1295 |
+ |
|
1296 |
+ |
case STRING: |
1297 |
+ |
the_event->err_msg = |
1298 |
+ |
strdup( "Global error. zcons_fixtime is not an int.\n" ); |
1299 |
+ |
return 0; |
1300 |
+ |
break; |
1301 |
+ |
|
1302 |
+ |
case DOUBLE: |
1303 |
+ |
the_event->err_msg = |
1304 |
+ |
strdup( "Global error. zcons_fixtime is not an int.\n" ); |
1305 |
|
return 0; |
1306 |
|
break; |
1307 |
+ |
|
1308 |
+ |
case INT: |
1309 |
+ |
zcons_using_smd= the_event->evt.asmt.rhs.ival; |
1310 |
+ |
have_zcons_using_smd= 1; |
1311 |
+ |
return 1; |
1312 |
+ |
break; |
1313 |
+ |
|
1314 |
+ |
default: |
1315 |
+ |
the_event->err_msg = |
1316 |
+ |
strdup( "Global error. zcons_usingsmd unrecognized.\n" ); |
1317 |
+ |
return 0; |
1318 |
+ |
break; |
1319 |
|
} |
1320 |
|
break; |
1321 |
|
|
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; |
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 |
|
|
1750 |
|
strcat( err, "\t->targetTemp\n" ); |
1751 |
|
have_err= 1; |
1752 |
|
} |
1624 |
– |
|
1753 |
|
|
1754 |
|
if(!have_minimizer) |
1755 |
|
if( !have_ensemble ){ |