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 |
|
|
183 |
|
class EAM_FF : public ForceFields{ |
184 |
|
|
185 |
|
public: |
186 |
+ |
|
187 |
|
EAM_FF(); |
188 |
< |
EAM_FF(char* the_variant); |
188 |
> |
EAM_FF(string theVariant); |
189 |
> |
|
190 |
|
virtual ~EAM_FF(); |
191 |
|
|
189 |
– |
|
192 |
|
void readParams(); |
193 |
|
void cleanMe( void ); |
194 |
|
|