| 65 |
|
frcFile = NULL; |
| 66 |
|
entry_plug = NULL; |
| 67 |
|
has_variant=0; |
| 68 |
< |
ffPath_env = "FORCE_PARAM_PATH"; |
| 69 |
< |
ffPath = getenv( ffPath_env ); |
| 70 |
< |
if( ffPath == NULL ) { |
| 68 |
> |
ffPath = getenv("FORCE_PARAM_PATH"); |
| 69 |
> |
if( ffPath.empty() ) { |
| 70 |
|
STR_DEFINE(ffPath, FRC_PATH ); |
| 71 |
|
} |
| 72 |
|
} |
| 73 |
< |
ForceFields(char * theVariant){ |
| 73 |
> |
ForceFields(string theVariant){ |
| 74 |
|
frcFile = NULL; |
| 75 |
|
entry_plug = NULL; |
| 76 |
|
has_variant=1; |
| 77 |
< |
strcpy(variant, theVariant); |
| 78 |
< |
ffPath_env = "FORCE_PARAM_PATH"; |
| 79 |
< |
ffPath = getenv( ffPath_env ); |
| 81 |
< |
if( ffPath == NULL ) { |
| 77 |
> |
variant = theVariant; |
| 78 |
> |
ffPath = getenv("FORCE_PARAM_PATH"); |
| 79 |
> |
if( ffPath.empty() ) { |
| 80 |
|
STR_DEFINE(ffPath, FRC_PATH ); |
| 81 |
|
} |
| 82 |
|
} |
| 114 |
|
int lineNum; |
| 115 |
|
char readLine[500]; |
| 116 |
|
char* eof_test; |
| 119 |
– |
char variant[100]; |
| 117 |
|
short int has_variant; |
| 118 |
|
double bigSigma; |
| 119 |
|
|
| 120 |
+ |
string ffPath; |
| 121 |
|
ifstrstream forceFile; |
| 122 |
+ |
bool hasVariant; |
| 123 |
+ |
string variant; |
| 124 |
|
map<string, AtomType*> atomTypeMap; |
| 125 |
< |
char* ffPath_env; |
| 126 |
< |
char* ffPath; |
| 125 |
> |
// map<pair<string,string>, BondType*> bondTypeMap; |
| 126 |
> |
// map<tuple3<string,string,string>, BendType*> bendTypeMap; |
| 127 |
> |
// map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap; |
| 128 |
|
|
| 129 |
|
}; |
| 130 |
|
|
| 184 |
|
|
| 185 |
|
public: |
| 186 |
|
EAM_FF(); |
| 187 |
< |
EAM_FF(char* the_variant); |
| 187 |
> |
EAM_FF(string the_variant); |
| 188 |
|
virtual ~EAM_FF(); |
| 189 |
|
|
| 190 |
|
|
