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 |
|
|
68 |
– |
|
71 |
|
Globals::Globals(){ |
72 |
|
|
73 |
|
int i; |
127 |
|
addHash( "minGTol", G_MIN_GTOL); |
128 |
|
addHash( "minLSTol", G_MIN_LSTOL); |
129 |
|
addHash( "minLSMaxIter", G_MIN_LSMAXITER); |
130 |
< |
|
130 |
> |
addHash( "zconsGap", G_ZCONSGAP); |
131 |
> |
addHash( "zconsFixtime", G_ZCONSFIXTIME); |
132 |
> |
addHash( "zconsUsingSMD", G_ZCONSUSINGSMD); |
133 |
|
|
134 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
135 |
|
usePBC = 1; //default periodic boundry conditions to on |
170 |
|
have_n_zConstraints = 0; |
171 |
|
have_zConstraints = 0; |
172 |
|
have_zcons_tol = 0; |
173 |
+ |
have_zcons_gap = 0; |
174 |
+ |
have_zcons_fixtime = 0; |
175 |
+ |
have_zcons_using_smd = 0; |
176 |
|
have_seed = 0; |
177 |
|
have_ljrcut = 0; |
178 |
+ |
have_minimizer = 0; |
179 |
+ |
have_minimizer_maxiteration = 0; |
180 |
+ |
have_minimizer_writefrq = 0; |
181 |
+ |
have_minimizer_stepsize = 0; |
182 |
+ |
have_minimizer_ftol = 0; |
183 |
+ |
have_minimizer_gtol = 0; |
184 |
+ |
have_minimizer_ls_tol = 0; |
185 |
+ |
have_minimizer_ls_maxiteration = 0; |
186 |
+ |
|
187 |
|
|
188 |
|
} |
189 |
|
|
1247 |
|
strdup( "Global error. zconsForcePolicy unrecognized.\n" ); |
1248 |
|
return 0; |
1249 |
|
break; |
1250 |
+ |
} |
1251 |
+ |
break; |
1252 |
+ |
|
1253 |
+ |
case G_ZCONSGAP: |
1254 |
+ |
switch( the_type ){ |
1255 |
+ |
|
1256 |
+ |
case STRING: |
1257 |
+ |
the_event->err_msg = |
1258 |
+ |
strdup( "Global error. zcons_gap is not a double or int.\n" ); |
1259 |
+ |
return 0; |
1260 |
+ |
break; |
1261 |
+ |
|
1262 |
+ |
case DOUBLE: |
1263 |
+ |
zcons_gap = the_event->evt.asmt.rhs.dval; |
1264 |
+ |
have_zcons_gap= 1; |
1265 |
+ |
return 1; |
1266 |
+ |
break; |
1267 |
+ |
|
1268 |
+ |
case INT: |
1269 |
+ |
zcons_gap= (double)the_event->evt.asmt.rhs.ival; |
1270 |
+ |
have_zcons_gap= 1; |
1271 |
+ |
return 1; |
1272 |
+ |
break; |
1273 |
+ |
|
1274 |
+ |
default: |
1275 |
+ |
the_event->err_msg = |
1276 |
+ |
strdup( "Global error. zcons_gap unrecognized.\n" ); |
1277 |
+ |
return 0; |
1278 |
+ |
break; |
1279 |
+ |
} |
1280 |
+ |
break; |
1281 |
+ |
|
1282 |
+ |
case G_ZCONSFIXTIME: |
1283 |
+ |
switch( the_type ){ |
1284 |
+ |
|
1285 |
+ |
case STRING: |
1286 |
+ |
the_event->err_msg = |
1287 |
+ |
strdup( "Global error. zcons_fixtime is not a double or int.\n" ); |
1288 |
+ |
return 0; |
1289 |
+ |
break; |
1290 |
+ |
|
1291 |
+ |
case DOUBLE: |
1292 |
+ |
zcons_fixtime= the_event->evt.asmt.rhs.dval; |
1293 |
+ |
have_zcons_fixtime= 1; |
1294 |
+ |
return 1; |
1295 |
+ |
break; |
1296 |
+ |
|
1297 |
+ |
case INT: |
1298 |
+ |
zcons_fixtime= (double)the_event->evt.asmt.rhs.ival; |
1299 |
+ |
have_zcons_fixtime= 1; |
1300 |
+ |
return 1; |
1301 |
+ |
break; |
1302 |
+ |
|
1303 |
+ |
default: |
1304 |
+ |
the_event->err_msg = |
1305 |
+ |
strdup( "Global error. zcons_fixtime unrecognized.\n" ); |
1306 |
+ |
return 0; |
1307 |
+ |
break; |
1308 |
|
} |
1309 |
|
break; |
1310 |
|
|
1311 |
+ |
case G_ZCONSUSINGSMD: |
1312 |
+ |
switch( the_type ){ |
1313 |
+ |
|
1314 |
+ |
case STRING: |
1315 |
+ |
the_event->err_msg = |
1316 |
+ |
strdup( "Global error. zcons_fixtime is not an int.\n" ); |
1317 |
+ |
return 0; |
1318 |
+ |
break; |
1319 |
+ |
|
1320 |
+ |
case DOUBLE: |
1321 |
+ |
the_event->err_msg = |
1322 |
+ |
strdup( "Global error. zcons_fixtime is not an int.\n" ); |
1323 |
+ |
return 0; |
1324 |
+ |
break; |
1325 |
+ |
|
1326 |
+ |
case INT: |
1327 |
+ |
zcons_using_smd= the_event->evt.asmt.rhs.ival; |
1328 |
+ |
have_zcons_using_smd= 1; |
1329 |
+ |
return 1; |
1330 |
+ |
break; |
1331 |
+ |
|
1332 |
+ |
default: |
1333 |
+ |
the_event->err_msg = |
1334 |
+ |
strdup( "Global error. zcons_usingsmd unrecognized.\n" ); |
1335 |
+ |
return 0; |
1336 |
+ |
break; |
1337 |
+ |
} |
1338 |
+ |
break; |
1339 |
+ |
|
1340 |
|
case G_MINIMIZER: |
1341 |
|
switch( the_type ){ |
1342 |
|
|
1664 |
|
strcat( err, "\t->targetTemp\n" ); |
1665 |
|
have_err= 1; |
1666 |
|
} |
1564 |
– |
|
1667 |
|
|
1668 |
|
if(!have_minimizer) |
1669 |
|
if( !have_ensemble ){ |