25 |
|
#define G_RUNTIME 6 |
26 |
|
|
27 |
|
//optional parameters |
28 |
< |
#define G_INITIALCONFIG 7 |
29 |
< |
#define G_FINALCONFIG 8 |
30 |
< |
#define G_NMOL 9 |
31 |
< |
#define G_DENSITY 10 |
32 |
< |
#define G_BOX 11 |
33 |
< |
#define G_BOXX 12 |
34 |
< |
#define G_BOXY 13 |
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 |
45 |
< |
#define G_USERF 24 |
28 |
> |
#define G_INITIALCONFIG 7 |
29 |
> |
#define G_FINALCONFIG 8 |
30 |
> |
#define G_NMOL 9 |
31 |
> |
#define G_DENSITY 10 |
32 |
> |
#define G_BOX 11 |
33 |
> |
#define G_BOXX 12 |
34 |
> |
#define G_BOXY 13 |
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 |
45 |
> |
#define G_USERF 24 |
46 |
|
#define G_TARGETPRESSURE 25 |
47 |
< |
#define G_QMASS 26 |
48 |
< |
#define G_TAURELAX 27 |
47 |
> |
#define G_TAUTHERMOSTAT 26 |
48 |
> |
#define G_TAUBAROSTAT 27 |
49 |
> |
#define G_ZCONSTIME 28 |
50 |
> |
#define G_NZCONSTRAINTS 29 |
51 |
> |
#define G_ZCONSTOL 30 |
52 |
> |
#define G_ZCONSFORCEPOLICY 31 |
53 |
> |
#define G_SEED 32 |
54 |
> |
#define G_RESETTIME 33 |
55 |
|
|
50 |
– |
|
56 |
|
Globals::Globals(){ |
57 |
|
|
58 |
|
int i; |
79 |
|
addHash( "boxY", G_BOXY ); |
80 |
|
addHash( "boxZ", G_BOXZ ); |
81 |
|
addHash( "sampleTime", G_SAMPLETIME ); |
82 |
+ |
addHash( "resetTime", G_RESETTIME ); |
83 |
|
addHash( "statusTime", G_STATUSTIME ); |
84 |
|
addHash( "electrostaticCutoffRadius", G_ECR ); |
85 |
|
addHash( "dielectric", G_DIELECTRIC ); |
90 |
|
addHash( "electrostaticSkinThickness", G_EST ); |
91 |
|
addHash( "useReactionField", G_USERF ); |
92 |
|
addHash( "targetPressure", G_TARGETPRESSURE); |
93 |
< |
addHash( "qMass", G_QMASS); |
94 |
< |
addHash( "tauRelax", G_TAURELAX); |
95 |
< |
|
93 |
> |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
94 |
> |
addHash( "tauBarostat", G_TAUBAROSTAT); |
95 |
> |
addHash( "zconsTime", G_ZCONSTIME); |
96 |
> |
addHash( "nZconstraints", G_NZCONSTRAINTS); |
97 |
> |
addHash( "zconsTol", G_ZCONSTOL); |
98 |
> |
addHash( "zconsForcePolicy", G_ZCONSFORCEPOLICY); |
99 |
> |
addHash( "seed", G_SEED); |
100 |
> |
|
101 |
> |
|
102 |
|
// define some default values |
103 |
|
|
104 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
123 |
|
have_box_z = 0; |
124 |
|
have_sample_time = 0; |
125 |
|
have_status_time = 0; |
126 |
+ |
have_reset_time = 0; |
127 |
|
have_thermal_time = 0; |
128 |
|
have_ecr = 0; |
129 |
|
have_dielectric = 0; |
131 |
|
have_est = 0; |
132 |
|
have_target_pressure =0; |
133 |
|
have_q_mass = 0; |
134 |
< |
have_tau_relax = 0; |
135 |
< |
} |
134 |
> |
have_tau_thermostat = 0; |
135 |
> |
have_tau_barostat = 0; |
136 |
> |
have_zcons_time = 0; |
137 |
> |
have_n_zConstraints = 0; |
138 |
> |
have_zConstraints = 0; |
139 |
> |
have_zcons_tol = 0; |
140 |
> |
have_seed = 0; |
141 |
|
|
142 |
+ |
} |
143 |
+ |
|
144 |
|
Globals::~Globals(){ |
145 |
|
int i; |
146 |
|
|
213 |
|
return 0; |
214 |
|
} |
215 |
|
|
216 |
< |
int Globals::componentStartIndex( event* the_event ){ |
216 |
> |
int Globals::componentEnd( event* the_event ){ |
217 |
|
|
218 |
< |
current_component->startIndex( the_event->evt.si.array, |
219 |
< |
the_event->evt.si.n_elements ); |
218 |
> |
the_event->err_msg = current_component->checkMe(); |
219 |
> |
if( the_event->err_msg != NULL ) return 0; |
220 |
> |
|
221 |
|
return 1; |
222 |
|
} |
223 |
|
|
224 |
< |
int Globals::componentEnd( event* the_event ){ |
224 |
> |
int Globals::newZconstraint( event* the_event ){ |
225 |
> |
|
226 |
|
|
227 |
< |
the_event->err_msg = current_component->checkMe(); |
227 |
> |
int index = the_event->evt.blk_index; |
228 |
> |
char err[200]; |
229 |
> |
current_zConstraint = new ZconStamp( index ); |
230 |
> |
|
231 |
> |
have_zConstraints = 1; |
232 |
> |
|
233 |
> |
if( have_n_zConstraints && index < n_zConstraints ) |
234 |
> |
zConstraints[index] = current_zConstraint; |
235 |
> |
else{ |
236 |
> |
if( have_n_zConstraints ){ |
237 |
> |
sprintf( err, "Globals error, %d out of nZconstraints range", |
238 |
> |
index ); |
239 |
> |
the_event->err_msg = strdup( err ); |
240 |
> |
return 0; |
241 |
> |
} |
242 |
> |
else{ |
243 |
> |
the_event->err_msg = strdup("Globals error, nZconstraints" |
244 |
> |
" not given before" |
245 |
> |
" first zConstraint declaration." ); |
246 |
> |
return 0; |
247 |
> |
} |
248 |
> |
} |
249 |
> |
|
250 |
> |
return 1; |
251 |
> |
} |
252 |
> |
|
253 |
> |
|
254 |
> |
|
255 |
> |
int Globals::zConstraintAssign( event* the_event ){ |
256 |
> |
|
257 |
> |
switch( the_event->evt.asmt.asmt_type ){ |
258 |
> |
|
259 |
> |
case STRING: |
260 |
> |
return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
261 |
> |
the_event->evt.asmt.rhs.sval, |
262 |
> |
&(the_event->err_msg)); |
263 |
> |
break; |
264 |
> |
|
265 |
> |
case DOUBLE: |
266 |
> |
return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
267 |
> |
the_event->evt.asmt.rhs.dval, |
268 |
> |
&(the_event->err_msg)); |
269 |
> |
break; |
270 |
> |
|
271 |
> |
case INT: |
272 |
> |
return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
273 |
> |
the_event->evt.asmt.rhs.ival, |
274 |
> |
&(the_event->err_msg)); |
275 |
> |
break; |
276 |
> |
|
277 |
> |
default: |
278 |
> |
the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
279 |
> |
" assignment type" ); |
280 |
> |
return 0; |
281 |
> |
break; |
282 |
> |
} |
283 |
> |
return 0; |
284 |
> |
} |
285 |
> |
|
286 |
> |
int Globals::zConstraintEnd( event* the_event ){ |
287 |
> |
|
288 |
> |
the_event->err_msg = current_zConstraint->checkMe(); |
289 |
|
if( the_event->err_msg != NULL ) return 0; |
290 |
|
|
291 |
|
return 1; |
337 |
|
n_components = the_event->evt.asmt.rhs.ival; |
338 |
|
components = new Component*[n_components]; |
339 |
|
have_n_components = 1; |
340 |
+ |
return 1; |
341 |
+ |
} |
342 |
+ |
break; |
343 |
+ |
|
344 |
+ |
case G_NZCONSTRAINTS: |
345 |
+ |
if( the_type == STRING ){ |
346 |
+ |
the_event->err_msg = |
347 |
+ |
strdup("Global error. nZconstraints is not a double or an int.\n" ); |
348 |
+ |
return 0; |
349 |
+ |
} |
350 |
+ |
|
351 |
+ |
else if( the_type == DOUBLE ){ |
352 |
+ |
n_zConstraints = (int)the_event->evt.asmt.rhs.dval; |
353 |
+ |
zConstraints = new ZconStamp*[n_zConstraints]; |
354 |
+ |
have_n_zConstraints = 1; |
355 |
+ |
return 1; |
356 |
+ |
} |
357 |
+ |
|
358 |
+ |
else{ |
359 |
+ |
n_zConstraints = the_event->evt.asmt.rhs.ival; |
360 |
+ |
zConstraints = new ZconStamp*[n_zConstraints]; |
361 |
+ |
have_n_zConstraints = 1; |
362 |
|
return 1; |
363 |
|
} |
364 |
|
break; |
729 |
|
} |
730 |
|
break; |
731 |
|
|
732 |
< |
case G_THERMALTIME: |
732 |
> |
case G_RESETTIME: |
733 |
|
switch( the_type ){ |
734 |
|
|
735 |
|
case STRING: |
736 |
|
the_event->err_msg = |
737 |
+ |
strdup( "Global error. resetTime is not a double or int.\n" ); |
738 |
+ |
return 0; |
739 |
+ |
break; |
740 |
+ |
|
741 |
+ |
case DOUBLE: |
742 |
+ |
resetTime = the_event->evt.asmt.rhs.dval; |
743 |
+ |
have_reset_time = 1; |
744 |
+ |
return 1; |
745 |
+ |
break; |
746 |
+ |
|
747 |
+ |
case INT: |
748 |
+ |
resetTime = (double)the_event->evt.asmt.rhs.ival; |
749 |
+ |
have_reset_time = 1; |
750 |
+ |
return 1; |
751 |
+ |
break; |
752 |
+ |
|
753 |
+ |
default: |
754 |
+ |
the_event->err_msg = |
755 |
+ |
strdup( "Global error. resetTime unrecognized.\n" ); |
756 |
+ |
return 0; |
757 |
+ |
break; |
758 |
+ |
} |
759 |
+ |
break; |
760 |
+ |
|
761 |
+ |
case G_THERMALTIME: |
762 |
+ |
switch( the_type ){ |
763 |
+ |
|
764 |
+ |
case STRING: |
765 |
+ |
the_event->err_msg = |
766 |
|
strdup( "Global error. thermalTime is not a double or int.\n" ); |
767 |
|
return 0; |
768 |
|
break; |
958 |
|
} |
959 |
|
break; |
960 |
|
|
961 |
< |
case G_QMASS: |
961 |
> |
case G_TAUTHERMOSTAT: |
962 |
|
switch( the_type ){ |
963 |
|
|
964 |
|
case STRING: |
965 |
|
the_event->err_msg = |
966 |
< |
strdup( "Global error. qMass is not a double or int.\n" ); |
966 |
> |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
967 |
|
return 0; |
968 |
|
break; |
969 |
|
|
970 |
|
case DOUBLE: |
971 |
< |
q_mass = the_event->evt.asmt.rhs.dval; |
972 |
< |
have_q_mass = 1; |
971 |
> |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
972 |
> |
have_tau_thermostat = 1; |
973 |
|
return 1; |
974 |
|
break; |
975 |
|
|
976 |
|
case INT: |
977 |
< |
q_mass = (double)the_event->evt.asmt.rhs.ival; |
978 |
< |
have_q_mass = 1; |
977 |
> |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
978 |
> |
have_tau_thermostat = 1; |
979 |
|
return 1; |
980 |
|
break; |
981 |
|
|
982 |
|
default: |
983 |
|
the_event->err_msg = |
984 |
< |
strdup( "Global error. qMass unrecognized.\n" ); |
984 |
> |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
985 |
|
return 0; |
986 |
|
break; |
987 |
|
} |
988 |
|
break; |
989 |
|
|
990 |
< |
case G_TAURELAX: |
990 |
> |
case G_TAUBAROSTAT: |
991 |
|
switch( the_type ){ |
992 |
|
|
993 |
|
case STRING: |
994 |
|
the_event->err_msg = |
995 |
< |
strdup( "Global error. tauRelax is not a double or int.\n" ); |
995 |
> |
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
996 |
|
return 0; |
997 |
|
break; |
998 |
|
|
999 |
|
case DOUBLE: |
1000 |
< |
tau_relax = the_event->evt.asmt.rhs.dval; |
1001 |
< |
have_tau_relax = 1; |
1000 |
> |
tau_barostat = the_event->evt.asmt.rhs.dval; |
1001 |
> |
have_tau_barostat = 1; |
1002 |
|
return 1; |
1003 |
|
break; |
1004 |
|
|
1005 |
|
case INT: |
1006 |
< |
tau_relax = (double)the_event->evt.asmt.rhs.ival; |
1007 |
< |
have_tau_relax = 1; |
1006 |
> |
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
1007 |
> |
have_tau_barostat = 1; |
1008 |
|
return 1; |
1009 |
|
break; |
1010 |
|
|
1011 |
|
default: |
1012 |
|
the_event->err_msg = |
1013 |
< |
strdup( "Global error. tauRelax unrecognized.\n" ); |
1013 |
> |
strdup( "Global error. tauBarostat unrecognized.\n" ); |
1014 |
|
return 0; |
1015 |
|
break; |
1016 |
|
} |
1017 |
|
break; |
1018 |
+ |
|
1019 |
+ |
case G_ZCONSTIME: |
1020 |
+ |
switch( the_type ){ |
1021 |
+ |
|
1022 |
+ |
case STRING: |
1023 |
+ |
the_event->err_msg = |
1024 |
+ |
strdup( "Global error. zcons_time is not a double or int.\n" ); |
1025 |
+ |
return 0; |
1026 |
+ |
break; |
1027 |
+ |
|
1028 |
+ |
case DOUBLE: |
1029 |
+ |
zcons_time = the_event->evt.asmt.rhs.dval; |
1030 |
+ |
have_zcons_time = 1; |
1031 |
+ |
return 1; |
1032 |
+ |
break; |
1033 |
+ |
|
1034 |
+ |
case INT: |
1035 |
+ |
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
1036 |
+ |
have_zcons_time = 1; |
1037 |
+ |
return 1; |
1038 |
+ |
break; |
1039 |
+ |
|
1040 |
+ |
default: |
1041 |
+ |
the_event->err_msg = |
1042 |
+ |
strdup( "Global error. zcons_time unrecognized.\n" ); |
1043 |
+ |
return 0; |
1044 |
+ |
break; |
1045 |
+ |
} |
1046 |
+ |
break; |
1047 |
|
|
1048 |
+ |
case G_ZCONSTOL: |
1049 |
+ |
switch( the_type ){ |
1050 |
+ |
|
1051 |
+ |
case STRING: |
1052 |
+ |
the_event->err_msg = |
1053 |
+ |
strdup( "Global error. zcons_tol is not a double or int.\n" ); |
1054 |
+ |
return 0; |
1055 |
+ |
break; |
1056 |
+ |
|
1057 |
+ |
case DOUBLE: |
1058 |
+ |
zcons_tol = the_event->evt.asmt.rhs.dval; |
1059 |
+ |
have_zcons_tol = 1; |
1060 |
+ |
return 1; |
1061 |
+ |
break; |
1062 |
+ |
|
1063 |
+ |
case INT: |
1064 |
+ |
zcons_tol = (double)the_event->evt.asmt.rhs.ival; |
1065 |
+ |
have_zcons_tol = 1; |
1066 |
+ |
return 1; |
1067 |
+ |
break; |
1068 |
+ |
|
1069 |
+ |
default: |
1070 |
+ |
the_event->err_msg = |
1071 |
+ |
strdup( "Global error. zcons_ol unrecognized.\n" ); |
1072 |
+ |
return 0; |
1073 |
+ |
break; |
1074 |
+ |
} |
1075 |
+ |
break; |
1076 |
+ |
|
1077 |
+ |
case G_ZCONSFORCEPOLICY: |
1078 |
+ |
switch( the_type ){ |
1079 |
+ |
|
1080 |
+ |
case STRING: |
1081 |
+ |
strcpy(zconsForcePolicy, the_event->evt.asmt.rhs.sval); |
1082 |
+ |
|
1083 |
+ |
for(int i = 0; zconsForcePolicy[i] != '\0'; i++) |
1084 |
+ |
{ |
1085 |
+ |
zconsForcePolicy[i] = toupper(zconsForcePolicy[i]); |
1086 |
+ |
} |
1087 |
+ |
have_zcons_force_policy = 1; |
1088 |
+ |
return 1; |
1089 |
+ |
break; |
1090 |
+ |
|
1091 |
+ |
case DOUBLE: |
1092 |
+ |
the_event->err_msg = |
1093 |
+ |
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1094 |
+ |
return 0; |
1095 |
+ |
break; |
1096 |
+ |
|
1097 |
+ |
case INT: |
1098 |
+ |
the_event->err_msg = |
1099 |
+ |
strdup( "Global error. zconsForcePolicy is not a double or int.\n" ); |
1100 |
+ |
return 0; |
1101 |
+ |
break; |
1102 |
+ |
|
1103 |
+ |
default: |
1104 |
+ |
the_event->err_msg = |
1105 |
+ |
strdup( "Global error. zconsForcePolicy unrecognized.\n" ); |
1106 |
+ |
return 0; |
1107 |
+ |
break; |
1108 |
+ |
} |
1109 |
+ |
break; |
1110 |
+ |
// add more token cases here. |
1111 |
+ |
case G_SEED: |
1112 |
+ |
switch( the_type ){ |
1113 |
+ |
|
1114 |
+ |
case STRING: |
1115 |
+ |
the_event->err_msg = |
1116 |
+ |
strdup( "Global error. seed is not a string.\n" ); |
1117 |
+ |
return 0; |
1118 |
+ |
return 0; |
1119 |
+ |
break; |
1120 |
+ |
|
1121 |
+ |
case DOUBLE: |
1122 |
+ |
have_seed = 1; |
1123 |
+ |
seed = (int)the_event->evt.asmt.rhs.dval; |
1124 |
+ |
return 1; |
1125 |
+ |
break; |
1126 |
+ |
|
1127 |
+ |
case INT: |
1128 |
+ |
have_seed = 1; |
1129 |
+ |
seed = the_event->evt.asmt.rhs.ival ; |
1130 |
+ |
return 1; |
1131 |
+ |
break; |
1132 |
+ |
|
1133 |
+ |
default: |
1134 |
+ |
the_event->err_msg = |
1135 |
+ |
strdup( "Global error. seed unrecognized.\n" ); |
1136 |
+ |
return 0; |
1137 |
+ |
break; |
1138 |
+ |
} |
1139 |
+ |
break; |
1140 |
+ |
// add more token cases here. |
1141 |
+ |
|
1142 |
|
} |
1143 |
|
} |
1144 |
|
|