66 |
|
#define G_ZCONSGAP 45 |
67 |
|
#define G_ZCONSFIXTIME 46 |
68 |
|
#define G_ZCONSUSINGSMD 47 |
69 |
< |
#define G_THERM_INT_LAMBDA 48 |
70 |
< |
#define G_THERM_INT_K 49 |
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 |
|
|
74 |
|
Globals::Globals(){ |
75 |
|
|
121 |
|
addHash( "useInitialTime", G_USEINITTIME); |
122 |
|
addHash( "useInitialExtendedSystemState", G_USEINIT_XS_STATE); |
123 |
|
addHash( "orthoBoxTolerance", G_ORTHOBOXTOLERANCE); |
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( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); |
136 |
< |
addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
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 |
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; |
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 |
|
|
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; |
1580 |
|
strdup( "Global error. seed unrecognized.\n" ); |
1581 |
|
return 0; |
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: |