| 62 |
|
|
| 63 |
|
public: |
| 64 |
|
ForceFields(){ |
| 65 |
+ |
|
| 66 |
+ |
char* force_param_path; |
| 67 |
|
frcFile = NULL; |
| 68 |
|
entry_plug = NULL; |
| 69 |
|
has_variant=0; |
| 70 |
< |
ffPath_env = "FORCE_PARAM_PATH"; |
| 71 |
< |
ffPath = getenv( ffPath_env ); |
| 72 |
< |
if( ffPath == NULL ) { |
| 70 |
> |
|
| 71 |
> |
force_param_path = getenv("FORCE_PARAM_PATH"); |
| 72 |
> |
if (force_param_path != NULL) { |
| 73 |
> |
ffPath = force_param_path; |
| 74 |
> |
} else { |
| 75 |
> |
ffPath = ""; |
| 76 |
> |
} |
| 77 |
> |
|
| 78 |
> |
if( ffPath.empty() ) { |
| 79 |
|
STR_DEFINE(ffPath, FRC_PATH ); |
| 80 |
|
} |
| 81 |
|
} |
| 82 |
< |
ForceFields(char * theVariant){ |
| 82 |
> |
ForceFields(const string &theVariant){ |
| 83 |
> |
char* force_param_path; |
| 84 |
|
frcFile = NULL; |
| 85 |
|
entry_plug = NULL; |
| 86 |
|
has_variant=1; |
| 87 |
< |
strcpy(variant, theVariant); |
| 88 |
< |
ffPath_env = "FORCE_PARAM_PATH"; |
| 89 |
< |
ffPath = getenv( ffPath_env ); |
| 90 |
< |
if( ffPath == NULL ) { |
| 87 |
> |
variant = theVariant; |
| 88 |
> |
|
| 89 |
> |
force_param_path = getenv("FORCE_PARAM_PATH"); |
| 90 |
> |
if (force_param_path != NULL) { |
| 91 |
> |
ffPath = force_param_path; |
| 92 |
> |
} else { |
| 93 |
> |
ffPath = ""; |
| 94 |
> |
} |
| 95 |
> |
|
| 96 |
> |
if( ffPath.empty() ) { |
| 97 |
|
STR_DEFINE(ffPath, FRC_PATH ); |
| 98 |
|
} |
| 99 |
|
} |
| 131 |
|
int lineNum; |
| 132 |
|
char readLine[500]; |
| 133 |
|
char* eof_test; |
| 119 |
– |
char variant[100]; |
| 134 |
|
short int has_variant; |
| 135 |
|
double bigSigma; |
| 136 |
|
|
| 137 |
+ |
string ffPath; |
| 138 |
|
ifstrstream forceFile; |
| 139 |
+ |
bool hasVariant; |
| 140 |
+ |
string variant; |
| 141 |
|
map<string, AtomType*> atomTypeMap; |
| 142 |
< |
char* ffPath_env; |
| 143 |
< |
char* ffPath; |
| 142 |
> |
// map<pair<string,string>, BondType*> bondTypeMap; |
| 143 |
> |
// map<tuple3<string,string,string>, BendType*> bendTypeMap; |
| 144 |
> |
// map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap; |
| 145 |
|
|
| 146 |
|
}; |
| 147 |
|
|
| 200 |
|
class EAM_FF : public ForceFields{ |
| 201 |
|
|
| 202 |
|
public: |
| 203 |
+ |
|
| 204 |
|
EAM_FF(); |
| 205 |
< |
EAM_FF(char* the_variant); |
| 205 |
> |
EAM_FF(const string &theVariant); |
| 206 |
> |
|
| 207 |
|
virtual ~EAM_FF(); |
| 208 |
|
|
| 189 |
– |
|
| 209 |
|
void readParams(); |
| 210 |
|
void cleanMe( void ); |
| 211 |
|
|
| 257 |
|
|
| 258 |
|
public: |
| 259 |
|
Shapes_FF() : ForceFields() {}; |
| 260 |
< |
Shapes_FF(char* the_variant) : ForceFields(the_variant) {}; |
| 260 |
> |
Shapes_FF(const string &the_variant) : ForceFields(the_variant) {}; |
| 261 |
|
virtual ~Shapes_FF(); |
| 262 |
|
|
| 263 |
|
void readParams(); |
