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_TAUTHERMOSTAT 26 |
48 |
> |
#define G_TAUBAROSTAT 27 |
49 |
> |
#define G_ZCONSTIME 28 |
50 |
> |
#define G_NZCONSTRAINTS 29 |
51 |
> |
#define G_ZCONSTOL 30 |
52 |
|
|
47 |
– |
|
53 |
|
Globals::Globals(){ |
54 |
|
|
55 |
|
int i; |
85 |
|
addHash( "usePeriodicBoundaryConditions", G_USEPBC); |
86 |
|
addHash( "electrostaticSkinThickness", G_EST ); |
87 |
|
addHash( "useReactionField", G_USERF ); |
88 |
< |
|
88 |
> |
addHash( "targetPressure", G_TARGETPRESSURE); |
89 |
> |
addHash( "tauThermostat", G_TAUTHERMOSTAT); |
90 |
> |
addHash( "tauBarostat", G_TAUBAROSTAT); |
91 |
> |
addHash( "zconsTime", G_ZCONSTIME); |
92 |
> |
addHash( "nZconstraints", G_NZCONSTRAINTS); |
93 |
> |
addHash( "zconsTol", G_ZCONSTOL); |
94 |
> |
|
95 |
|
// define some default values |
96 |
|
|
97 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
121 |
|
have_dielectric = 0; |
122 |
|
have_tempSet = 0; |
123 |
|
have_est = 0; |
124 |
< |
} |
124 |
> |
have_target_pressure =0; |
125 |
> |
have_q_mass = 0; |
126 |
> |
have_tau_thermostat = 0; |
127 |
> |
have_tau_barostat = 0; |
128 |
> |
have_zcons_time = 0; |
129 |
> |
have_n_zConstraints = 0; |
130 |
> |
have_zConstraints = 0; |
131 |
> |
have_zcons_tol = 0; |
132 |
|
|
133 |
+ |
} |
134 |
+ |
|
135 |
|
Globals::~Globals(){ |
136 |
|
int i; |
137 |
|
|
204 |
|
return 0; |
205 |
|
} |
206 |
|
|
207 |
< |
int Globals::componentStartIndex( event* the_event ){ |
207 |
> |
int Globals::componentEnd( event* the_event ){ |
208 |
|
|
209 |
< |
current_component->startIndex( the_event->evt.si.array, |
210 |
< |
the_event->evt.si.n_elements ); |
209 |
> |
the_event->err_msg = current_component->checkMe(); |
210 |
> |
if( the_event->err_msg != NULL ) return 0; |
211 |
> |
|
212 |
|
return 1; |
213 |
|
} |
214 |
|
|
215 |
< |
int Globals::componentEnd( event* the_event ){ |
215 |
> |
int Globals::newZconstraint( event* the_event ){ |
216 |
> |
|
217 |
|
|
218 |
< |
the_event->err_msg = current_component->checkMe(); |
218 |
> |
int index = the_event->evt.blk_index; |
219 |
> |
char err[200]; |
220 |
> |
current_zConstraint = new ZconStamp( index ); |
221 |
> |
|
222 |
> |
have_zConstraints = 1; |
223 |
> |
|
224 |
> |
if( have_n_zConstraints && index < n_zConstraints ) |
225 |
> |
zConstraints[index] = current_zConstraint; |
226 |
> |
else{ |
227 |
> |
if( have_n_zConstraints ){ |
228 |
> |
sprintf( err, "Globals error, %d out of nZconstraints range", |
229 |
> |
index ); |
230 |
> |
the_event->err_msg = strdup( err ); |
231 |
> |
return 0; |
232 |
> |
} |
233 |
> |
else{ |
234 |
> |
the_event->err_msg = strdup("Globals error, nZconstraints" |
235 |
> |
" not given before" |
236 |
> |
" first zConstraint declaration." ); |
237 |
> |
return 0; |
238 |
> |
} |
239 |
> |
} |
240 |
> |
|
241 |
> |
return 1; |
242 |
> |
} |
243 |
> |
|
244 |
> |
|
245 |
> |
|
246 |
> |
int Globals::zConstraintAssign( event* the_event ){ |
247 |
> |
|
248 |
> |
switch( the_event->evt.asmt.asmt_type ){ |
249 |
> |
|
250 |
> |
case STRING: |
251 |
> |
return current_zConstraint->assignString( the_event->evt.asmt.lhs, |
252 |
> |
the_event->evt.asmt.rhs.sval, |
253 |
> |
&(the_event->err_msg)); |
254 |
> |
break; |
255 |
> |
|
256 |
> |
case DOUBLE: |
257 |
> |
return current_zConstraint->assignDouble( the_event->evt.asmt.lhs, |
258 |
> |
the_event->evt.asmt.rhs.dval, |
259 |
> |
&(the_event->err_msg)); |
260 |
> |
break; |
261 |
> |
|
262 |
> |
case INT: |
263 |
> |
return current_zConstraint->assignInt( the_event->evt.asmt.lhs, |
264 |
> |
the_event->evt.asmt.rhs.ival, |
265 |
> |
&(the_event->err_msg)); |
266 |
> |
break; |
267 |
> |
|
268 |
> |
default: |
269 |
> |
the_event->err_msg = strdup( "Globals error. Invalid zConstraint" |
270 |
> |
" assignment type" ); |
271 |
> |
return 0; |
272 |
> |
break; |
273 |
> |
} |
274 |
> |
return 0; |
275 |
> |
} |
276 |
> |
|
277 |
> |
int Globals::zConstraintEnd( event* the_event ){ |
278 |
> |
|
279 |
> |
the_event->err_msg = current_zConstraint->checkMe(); |
280 |
|
if( the_event->err_msg != NULL ) return 0; |
281 |
|
|
282 |
|
return 1; |
331 |
|
return 1; |
332 |
|
} |
333 |
|
break; |
334 |
+ |
|
335 |
+ |
case G_NZCONSTRAINTS: |
336 |
+ |
if( the_type == STRING ){ |
337 |
+ |
the_event->err_msg = |
338 |
+ |
strdup("Global error. nZconstraints is not a double or an int.\n" ); |
339 |
+ |
return 0; |
340 |
+ |
} |
341 |
|
|
342 |
+ |
else if( the_type == DOUBLE ){ |
343 |
+ |
n_zConstraints = (int)the_event->evt.asmt.rhs.dval; |
344 |
+ |
zConstraints = new ZconStamp*[n_zConstraints]; |
345 |
+ |
have_n_zConstraints = 1; |
346 |
+ |
return 1; |
347 |
+ |
} |
348 |
+ |
|
349 |
+ |
else{ |
350 |
+ |
n_zConstraints = the_event->evt.asmt.rhs.ival; |
351 |
+ |
zConstraints = new ZconStamp*[n_zConstraints]; |
352 |
+ |
have_n_zConstraints = 1; |
353 |
+ |
return 1; |
354 |
+ |
} |
355 |
+ |
break; |
356 |
+ |
|
357 |
|
case G_TARGETTEMP: |
358 |
|
switch( the_type ){ |
359 |
|
|
720 |
|
} |
721 |
|
break; |
722 |
|
|
723 |
< |
case G_THERMALTIME: |
723 |
> |
case G_THERMALTIME: |
724 |
|
switch( the_type ){ |
725 |
|
|
726 |
|
case STRING: |
839 |
|
case G_TEMPSET: |
840 |
|
if( the_type == STRING ){ |
841 |
|
|
842 |
< |
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
843 |
< |
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
842 |
> |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) tempSet = 1; |
843 |
> |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) tempSet = 0; |
844 |
|
else{ |
845 |
|
the_event->err_msg = |
846 |
|
strdup( "Global error. tempSet was not \"true\" or \"false\".\n" ); |
858 |
|
case G_USEPBC: |
859 |
|
if( the_type == STRING ){ |
860 |
|
|
861 |
< |
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
862 |
< |
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
861 |
> |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) usePBC = 1; |
862 |
> |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) usePBC = 0; |
863 |
|
else{ |
864 |
|
the_event->err_msg = |
865 |
|
strdup( "Global error. usePeriodicBoundaryConditions was not \"true\" or \"false\".\n" ); |
876 |
|
case G_USERF: |
877 |
|
if( the_type == STRING ){ |
878 |
|
|
879 |
< |
if( !strcmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
880 |
< |
else if( !strcmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
879 |
> |
if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useRF = 1; |
880 |
> |
else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useRF = 0; |
881 |
|
else{ |
882 |
|
the_event->err_msg = |
883 |
|
strdup( "Global error. useReactionField was not \"true\" or \"false\".\n" ); |
891 |
|
return 0; |
892 |
|
break; |
893 |
|
|
894 |
+ |
case G_TARGETPRESSURE: |
895 |
+ |
switch( the_type ){ |
896 |
+ |
|
897 |
+ |
case STRING: |
898 |
+ |
the_event->err_msg = |
899 |
+ |
strdup( "Global error. targetPressure is not a double or int.\n" ); |
900 |
+ |
return 0; |
901 |
+ |
break; |
902 |
+ |
|
903 |
+ |
case DOUBLE: |
904 |
+ |
target_pressure = the_event->evt.asmt.rhs.dval; |
905 |
+ |
have_target_pressure = 1; |
906 |
+ |
return 1; |
907 |
+ |
break; |
908 |
+ |
|
909 |
+ |
case INT: |
910 |
+ |
target_pressure = (double)the_event->evt.asmt.rhs.ival; |
911 |
+ |
have_target_pressure = 1; |
912 |
+ |
return 1; |
913 |
+ |
break; |
914 |
+ |
|
915 |
+ |
default: |
916 |
+ |
the_event->err_msg = |
917 |
+ |
strdup( "Global error. targetPressure unrecognized.\n" ); |
918 |
+ |
return 0; |
919 |
+ |
break; |
920 |
+ |
} |
921 |
+ |
break; |
922 |
|
|
923 |
+ |
case G_TAUTHERMOSTAT: |
924 |
+ |
switch( the_type ){ |
925 |
+ |
|
926 |
+ |
case STRING: |
927 |
+ |
the_event->err_msg = |
928 |
+ |
strdup( "Global error. tauThermostat is not a double or int.\n" ); |
929 |
+ |
return 0; |
930 |
+ |
break; |
931 |
+ |
|
932 |
+ |
case DOUBLE: |
933 |
+ |
tau_thermostat = the_event->evt.asmt.rhs.dval; |
934 |
+ |
have_tau_thermostat = 1; |
935 |
+ |
return 1; |
936 |
+ |
break; |
937 |
+ |
|
938 |
+ |
case INT: |
939 |
+ |
tau_thermostat = (double)the_event->evt.asmt.rhs.ival; |
940 |
+ |
have_tau_thermostat = 1; |
941 |
+ |
return 1; |
942 |
+ |
break; |
943 |
+ |
|
944 |
+ |
default: |
945 |
+ |
the_event->err_msg = |
946 |
+ |
strdup( "Global error. tauThermostat unrecognized.\n" ); |
947 |
+ |
return 0; |
948 |
+ |
break; |
949 |
+ |
} |
950 |
+ |
break; |
951 |
+ |
|
952 |
+ |
case G_TAUBAROSTAT: |
953 |
+ |
switch( the_type ){ |
954 |
+ |
|
955 |
+ |
case STRING: |
956 |
+ |
the_event->err_msg = |
957 |
+ |
strdup( "Global error. tauBarostat is not a double or int.\n" ); |
958 |
+ |
return 0; |
959 |
+ |
break; |
960 |
+ |
|
961 |
+ |
case DOUBLE: |
962 |
+ |
tau_barostat = the_event->evt.asmt.rhs.dval; |
963 |
+ |
have_tau_barostat = 1; |
964 |
+ |
return 1; |
965 |
+ |
break; |
966 |
+ |
|
967 |
+ |
case INT: |
968 |
+ |
tau_barostat = (double)the_event->evt.asmt.rhs.ival; |
969 |
+ |
have_tau_barostat = 1; |
970 |
+ |
return 1; |
971 |
+ |
break; |
972 |
+ |
|
973 |
+ |
default: |
974 |
+ |
the_event->err_msg = |
975 |
+ |
strdup( "Global error. tauBarostat unrecognized.\n" ); |
976 |
+ |
return 0; |
977 |
+ |
break; |
978 |
+ |
} |
979 |
+ |
break; |
980 |
+ |
|
981 |
+ |
case G_ZCONSTIME: |
982 |
+ |
switch( the_type ){ |
983 |
+ |
|
984 |
+ |
case STRING: |
985 |
+ |
the_event->err_msg = |
986 |
+ |
strdup( "Global error. zcons_time is not a double or int.\n" ); |
987 |
+ |
return 0; |
988 |
+ |
break; |
989 |
+ |
|
990 |
+ |
case DOUBLE: |
991 |
+ |
zcons_time = the_event->evt.asmt.rhs.dval; |
992 |
+ |
have_zcons_time = 1; |
993 |
+ |
return 1; |
994 |
+ |
break; |
995 |
+ |
|
996 |
+ |
case INT: |
997 |
+ |
zcons_time = (double)the_event->evt.asmt.rhs.ival; |
998 |
+ |
have_zcons_time = 1; |
999 |
+ |
return 1; |
1000 |
+ |
break; |
1001 |
+ |
|
1002 |
+ |
default: |
1003 |
+ |
the_event->err_msg = |
1004 |
+ |
strdup( "Global error. zcons_time unrecognized.\n" ); |
1005 |
+ |
return 0; |
1006 |
+ |
break; |
1007 |
+ |
} |
1008 |
+ |
break; |
1009 |
+ |
|
1010 |
+ |
case G_ZCONSTOL: |
1011 |
+ |
switch( the_type ){ |
1012 |
+ |
|
1013 |
+ |
case STRING: |
1014 |
+ |
the_event->err_msg = |
1015 |
+ |
strdup( "Global error. zcons_tol is not a double or int.\n" ); |
1016 |
+ |
return 0; |
1017 |
+ |
break; |
1018 |
+ |
|
1019 |
+ |
case DOUBLE: |
1020 |
+ |
zcons_tol = the_event->evt.asmt.rhs.dval; |
1021 |
+ |
have_zcons_tol = 1; |
1022 |
+ |
return 1; |
1023 |
+ |
break; |
1024 |
+ |
|
1025 |
+ |
case INT: |
1026 |
+ |
zcons_tol = (double)the_event->evt.asmt.rhs.ival; |
1027 |
+ |
have_zcons_tol = 1; |
1028 |
+ |
return 1; |
1029 |
+ |
break; |
1030 |
+ |
|
1031 |
+ |
default: |
1032 |
+ |
the_event->err_msg = |
1033 |
+ |
strdup( "Global error. zcons_ol unrecognized.\n" ); |
1034 |
+ |
return 0; |
1035 |
+ |
break; |
1036 |
+ |
} |
1037 |
+ |
break; |
1038 |
+ |
|
1039 |
+ |
|
1040 |
+ |
// add more token cases here. |
1041 |
+ |
|
1042 |
|
} |
1043 |
|
} |
1044 |
|
|