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_RESETFRQ 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 |
> |
#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 |
|
|
68 |
– |
|
74 |
|
Globals::Globals(){ |
75 |
|
|
76 |
|
int i; |
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); |
106 |
– |
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( "minResetFrq", G_MIN_RESETFRQ); |
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 |
< |
|
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; |
143 |
< |
useInitTime = 1; // default to pull init time from the init file |
144 |
< |
useInitXSstate = 1; // default to pull the extended state from the init file |
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; |
160 |
– |
have_est = 0; |
173 |
|
have_target_pressure =0; |
174 |
|
have_q_mass = 0; |
175 |
|
have_tau_thermostat = 0; |
178 |
|
have_n_zConstraints = 0; |
179 |
|
have_zConstraints = 0; |
180 |
|
have_zcons_tol = 0; |
181 |
+ |
have_zcons_gap = 0; |
182 |
+ |
have_zcons_fixtime = 0; |
183 |
+ |
have_zcons_using_smd = 0; |
184 |
|
have_seed = 0; |
185 |
< |
have_ljrcut = 0; |
185 |
> |
have_minimizer = 0; |
186 |
> |
have_minimizer_maxiteration = 0; |
187 |
> |
have_minimizer_writefrq = 0; |
188 |
> |
have_minimizer_stepsize = 0; |
189 |
> |
have_minimizer_ftol = 0; |
190 |
> |
have_minimizer_gtol = 0; |
191 |
> |
have_minimizer_ls_tol = 0; |
192 |
> |
have_minimizer_ls_maxiteration = 0; |
193 |
> |
have_thermodynamic_integration_lambda = 0; |
194 |
> |
have_thermodynamic_integration_k = 0; |
195 |
|
|
196 |
|
} |
197 |
|
|
869 |
|
break; |
870 |
|
} |
871 |
|
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" ); |
873 |
– |
return 0; |
874 |
– |
break; |
875 |
– |
} |
876 |
– |
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 |
|
} |
1228 |
|
break; |
1229 |
|
} |
1230 |
|
break; |
1231 |
+ |
|
1232 |
+ |
case G_ZCONSGAP: |
1233 |
+ |
switch( the_type ){ |
1234 |
+ |
|
1235 |
+ |
case STRING: |
1236 |
+ |
the_event->err_msg = |
1237 |
+ |
strdup( "Global error. zcons_gap is not a double or int.\n" ); |
1238 |
+ |
return 0; |
1239 |
+ |
break; |
1240 |
+ |
|
1241 |
+ |
case DOUBLE: |
1242 |
+ |
zcons_gap = the_event->evt.asmt.rhs.dval; |
1243 |
+ |
have_zcons_gap= 1; |
1244 |
+ |
return 1; |
1245 |
+ |
break; |
1246 |
+ |
|
1247 |
+ |
case INT: |
1248 |
+ |
zcons_gap= (double)the_event->evt.asmt.rhs.ival; |
1249 |
+ |
have_zcons_gap= 1; |
1250 |
+ |
return 1; |
1251 |
+ |
break; |
1252 |
+ |
|
1253 |
+ |
default: |
1254 |
+ |
the_event->err_msg = |
1255 |
+ |
strdup( "Global error. zcons_gap unrecognized.\n" ); |
1256 |
+ |
return 0; |
1257 |
+ |
break; |
1258 |
+ |
} |
1259 |
+ |
break; |
1260 |
|
|
1261 |
+ |
case G_ZCONSFIXTIME: |
1262 |
+ |
switch( the_type ){ |
1263 |
+ |
|
1264 |
+ |
case STRING: |
1265 |
+ |
the_event->err_msg = |
1266 |
+ |
strdup( "Global error. zcons_fixtime is not a double or int.\n" ); |
1267 |
+ |
return 0; |
1268 |
+ |
break; |
1269 |
+ |
|
1270 |
+ |
case DOUBLE: |
1271 |
+ |
zcons_fixtime= the_event->evt.asmt.rhs.dval; |
1272 |
+ |
have_zcons_fixtime= 1; |
1273 |
+ |
return 1; |
1274 |
+ |
break; |
1275 |
+ |
|
1276 |
+ |
case INT: |
1277 |
+ |
zcons_fixtime= (double)the_event->evt.asmt.rhs.ival; |
1278 |
+ |
have_zcons_fixtime= 1; |
1279 |
+ |
return 1; |
1280 |
+ |
break; |
1281 |
+ |
|
1282 |
+ |
default: |
1283 |
+ |
the_event->err_msg = |
1284 |
+ |
strdup( "Global error. zcons_fixtime unrecognized.\n" ); |
1285 |
+ |
return 0; |
1286 |
+ |
break; |
1287 |
+ |
} |
1288 |
+ |
break; |
1289 |
+ |
|
1290 |
+ |
case G_ZCONSUSINGSMD: |
1291 |
+ |
switch( the_type ){ |
1292 |
+ |
|
1293 |
+ |
case STRING: |
1294 |
+ |
the_event->err_msg = |
1295 |
+ |
strdup( "Global error. zcons_fixtime is not an int.\n" ); |
1296 |
+ |
return 0; |
1297 |
+ |
break; |
1298 |
+ |
|
1299 |
+ |
case DOUBLE: |
1300 |
+ |
the_event->err_msg = |
1301 |
+ |
strdup( "Global error. zcons_fixtime is not an int.\n" ); |
1302 |
+ |
return 0; |
1303 |
+ |
break; |
1304 |
+ |
|
1305 |
+ |
case INT: |
1306 |
+ |
zcons_using_smd= the_event->evt.asmt.rhs.ival; |
1307 |
+ |
have_zcons_using_smd= 1; |
1308 |
+ |
return 1; |
1309 |
+ |
break; |
1310 |
+ |
|
1311 |
+ |
default: |
1312 |
+ |
the_event->err_msg = |
1313 |
+ |
strdup( "Global error. zcons_usingsmd unrecognized.\n" ); |
1314 |
+ |
return 0; |
1315 |
+ |
break; |
1316 |
+ |
} |
1317 |
+ |
break; |
1318 |
+ |
|
1319 |
|
case G_MINIMIZER: |
1320 |
|
switch( the_type ){ |
1321 |
|
|
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; |
1407 |
|
} |
1408 |
|
break; |
1409 |
|
|
1410 |
< |
case G_MIN_RESETFRQ: |
1410 |
> |
case G_MIN_STEPSIZE: |
1411 |
|
switch( the_type ){ |
1412 |
|
|
1413 |
|
case STRING: |
1417 |
|
break; |
1418 |
|
|
1419 |
|
case DOUBLE: |
1420 |
< |
minimizer_resetfrq= the_event->evt.asmt.rhs.dval; |
1421 |
< |
have_minimizer_resetfrq = 1; |
1420 |
> |
minimizer_stepsize= the_event->evt.asmt.rhs.dval; |
1421 |
> |
have_minimizer_stepsize = 1; |
1422 |
|
return 1; |
1423 |
|
break; |
1424 |
|
|
1425 |
|
case INT: |
1426 |
< |
minimizer_resetfrq= the_event->evt.asmt.rhs.ival; |
1427 |
< |
have_minimizer_resetfrq = 1; |
1426 |
> |
minimizer_stepsize= the_event->evt.asmt.rhs.ival; |
1427 |
> |
have_minimizer_stepsize = 1; |
1428 |
|
return 1; |
1429 |
|
break; |
1430 |
|
|
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 |
|
} |
1737 |
|
strcat( err, "\t->targetTemp\n" ); |
1738 |
|
have_err= 1; |
1739 |
|
} |
1564 |
– |
|
1740 |
|
|
1741 |
|
if(!have_minimizer) |
1742 |
|
if( !have_ensemble ){ |