| 61 |
|
double getECR( void) { return ecr; } |
| 62 |
|
double getEST( void) { return est; } |
| 63 |
|
int getTempSet( void ) { return tempSet; } |
| 64 |
+ |
int getUseInitTime( void ) { return useInitTime; } |
| 65 |
|
int getPBC( void ) { return usePBC;} |
| 66 |
|
int getUseRF( void ) { return useRF;} |
| 67 |
|
char* getMixingRule( void) { return mixingRule;} |
| 101 |
|
|
| 102 |
|
private: |
| 103 |
|
|
| 104 |
< |
static const int hash_size = 23; |
| 105 |
< |
static const int hash_shift = 4; |
| 104 |
> |
int hash_size; |
| 105 |
> |
int hash_shift; |
| 106 |
|
int hash( char* text ); |
| 107 |
|
void addHash( char* text, int token ); |
| 108 |
|
LinkedCommand** command_table; |
| 138 |
|
double est; |
| 139 |
|
double dielectric; |
| 140 |
|
int tempSet; |
| 141 |
+ |
int useInitTime; |
| 142 |
|
int usePBC; |
| 143 |
|
int useRF; |
| 144 |
|
double q_mass; |