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; |