51 |
|
|
52 |
|
/* |
53 |
|
* The following section lists all of the defined tokens for the |
54 |
< |
* gloabal assignment statements. All are prefixed with a G_ to avoid |
54 |
> |
* global assignment statements. All are prefixed with a G_ to avoid |
55 |
|
* stepping on any previously defined enumerations. |
56 |
|
* |
57 |
|
* NOTE: tokens start at 1, 0 is a resrved token number |
113 |
|
#define G_THERM_INT_K 51 |
114 |
|
#define G_FORCEFIELD_VARIANT 52 |
115 |
|
#define G_FORCEFIELD_FILENAME 53 |
116 |
+ |
#define G_THERM_INT_DIST_SPRING 54 |
117 |
+ |
#define G_THERM_INT_THETA_SPRING 55 |
118 |
+ |
#define G_THERM_INT_OMEGA_SPRING 56 |
119 |
+ |
|
120 |
|
Globals::Globals(){ |
121 |
|
initalize(); |
122 |
|
} |
200 |
|
addHash( "thermodynamicIntegrationLambda", G_THERM_INT_LAMBDA); |
201 |
|
addHash( "thermodynamicIntegrationK", G_THERM_INT_K); |
202 |
|
addHash( "forceFieldVariant", G_FORCEFIELD_VARIANT); |
203 |
< |
addHash( "forceFieldFileName", G_FORCEFIELD_FILENAME); |
204 |
< |
|
203 |
> |
addHash( "forceFieldFileName", G_FORCEFIELD_FILENAME); |
204 |
> |
addHash( "thermIntDistSpringConst", G_THERM_INT_DIST_SPRING); |
205 |
> |
addHash( "thermIntThetaSpringConst", G_THERM_INT_THETA_SPRING); |
206 |
> |
addHash( "thermIntOmegaSpringConst", G_THERM_INT_OMEGA_SPRING); |
207 |
> |
|
208 |
|
strcpy( mixingRule,"standard"); //default mixing rules to standard. |
209 |
|
usePBC = 1; //default periodic boundry conditions to on |
210 |
|
useRF = 0; |
262 |
|
have_thermodynamic_integration_k = 0; |
263 |
|
have_forcefield_variant = 0; |
264 |
|
have_forcefield_filename = 0; |
265 |
< |
|
265 |
> |
have_dist_spring_constant = 0; |
266 |
> |
have_theta_spring_constant = 0; |
267 |
> |
have_omega_spring_constant = 0; |
268 |
|
} |
269 |
|
|
270 |
|
int Globals::newComponent( event* the_event ){ |
1733 |
|
return 0; |
1734 |
|
break; |
1735 |
|
} |
1736 |
< |
break; |
1736 |
> |
break; |
1737 |
> |
|
1738 |
|
case G_FORCEFIELD_VARIANT: |
1739 |
|
if( the_type == STRING ){ |
1740 |
|
strcpy( forcefield_variant, the_event->evt.asmt.rhs.sval ); |
1759 |
|
strdup( "Error in parsing meta-data file!\n\tforceFieldFileName was not a string assignment.\n" ); |
1760 |
|
return 0; |
1761 |
|
break; |
1762 |
+ |
|
1763 |
+ |
case G_THERM_INT_DIST_SPRING: |
1764 |
+ |
switch( the_type ){ |
1765 |
+ |
|
1766 |
+ |
case STRING: |
1767 |
+ |
the_event->err_msg = |
1768 |
+ |
strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst is not a double or int.\n" ); |
1769 |
+ |
return 1; |
1770 |
+ |
break; |
1771 |
+ |
|
1772 |
+ |
case DOUBLE: |
1773 |
+ |
therm_int_dist_spring = the_event->evt.asmt.rhs.dval; |
1774 |
+ |
have_dist_spring_constant = 1; |
1775 |
+ |
return 1; |
1776 |
+ |
break; |
1777 |
+ |
|
1778 |
+ |
case INT: |
1779 |
+ |
therm_int_dist_spring = (double)the_event->evt.asmt.rhs.dval; |
1780 |
+ |
have_dist_spring_constant = 1; |
1781 |
+ |
return 1; |
1782 |
+ |
break; |
1783 |
+ |
|
1784 |
+ |
default: |
1785 |
+ |
the_event->err_msg = |
1786 |
+ |
strdup( "Error in parsing meta-data file!\n\tthermIntDistSpringConst unrecognized.\n" ); |
1787 |
+ |
return 0; |
1788 |
+ |
break; |
1789 |
+ |
} |
1790 |
+ |
break; |
1791 |
+ |
|
1792 |
+ |
case G_THERM_INT_THETA_SPRING: |
1793 |
+ |
switch( the_type ){ |
1794 |
+ |
|
1795 |
+ |
case STRING: |
1796 |
+ |
the_event->err_msg = |
1797 |
+ |
strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst is not a double or int.\n" ); |
1798 |
+ |
return 1; |
1799 |
+ |
break; |
1800 |
+ |
|
1801 |
+ |
case DOUBLE: |
1802 |
+ |
therm_int_theta_spring = the_event->evt.asmt.rhs.dval; |
1803 |
+ |
have_theta_spring_constant = 1; |
1804 |
+ |
return 1; |
1805 |
+ |
break; |
1806 |
+ |
|
1807 |
+ |
case INT: |
1808 |
+ |
therm_int_theta_spring = (double)the_event->evt.asmt.rhs.dval; |
1809 |
+ |
have_theta_spring_constant = 1; |
1810 |
+ |
return 1; |
1811 |
+ |
break; |
1812 |
+ |
|
1813 |
+ |
default: |
1814 |
+ |
the_event->err_msg = |
1815 |
+ |
strdup( "Error in parsing meta-data file!\n\tthermIntThetaSpringConst unrecognized.\n" ); |
1816 |
+ |
return 0; |
1817 |
+ |
break; |
1818 |
+ |
} |
1819 |
+ |
break; |
1820 |
+ |
|
1821 |
+ |
case G_THERM_INT_OMEGA_SPRING: |
1822 |
+ |
switch( the_type ){ |
1823 |
+ |
|
1824 |
+ |
case STRING: |
1825 |
+ |
the_event->err_msg = |
1826 |
+ |
strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst is not a double or int.\n" ); |
1827 |
+ |
return 1; |
1828 |
+ |
break; |
1829 |
+ |
|
1830 |
+ |
case DOUBLE: |
1831 |
+ |
therm_int_omega_spring = the_event->evt.asmt.rhs.dval; |
1832 |
+ |
have_omega_spring_constant = 1; |
1833 |
+ |
return 1; |
1834 |
+ |
break; |
1835 |
+ |
|
1836 |
+ |
case INT: |
1837 |
+ |
therm_int_omega_spring = (double)the_event->evt.asmt.rhs.dval; |
1838 |
+ |
have_omega_spring_constant = 1; |
1839 |
+ |
return 1; |
1840 |
+ |
break; |
1841 |
+ |
|
1842 |
+ |
default: |
1843 |
+ |
the_event->err_msg = |
1844 |
+ |
strdup( "Error in parsing meta-data file!\n\tthermIntOmegaSpringConst unrecognized.\n" ); |
1845 |
+ |
return 0; |
1846 |
+ |
break; |
1847 |
+ |
} |
1848 |
+ |
break; |
1849 |
|
// add more token cases here. |
1850 |
|
} |
1851 |
|
} |