| 161 |
|
EAM_FF(""); |
| 162 |
|
} |
| 163 |
|
|
| 164 |
< |
EAM_FF::EAM_FF(char* the_variant){ |
| 164 |
> |
EAM_FF::EAM_FF(string the_variant){ |
| 165 |
|
|
| 166 |
< |
char fileName[200]; |
| 167 |
< |
char* ffPath_env = "FORCE_PARAM_PATH"; |
| 168 |
< |
char* ffPath; |
| 169 |
< |
char temp[200]; |
| 166 |
> |
string fileName; |
| 167 |
> |
string tempString; |
| 168 |
|
|
| 169 |
|
headAtomType = NULL; |
| 170 |
|
currentAtomType = NULL; |
| 203 |
|
|
| 204 |
|
// generate the force file name |
| 205 |
|
|
| 206 |
< |
strcpy( fileName, "EAM" ); |
| 206 |
> |
fileName = "EAM"; |
| 207 |
|
|
| 208 |
< |
if (strlen(the_variant) > 0) { |
| 208 |
> |
if (!the_variant.empty()) { |
| 209 |
|
has_variant = 1; |
| 210 |
< |
strcpy( variant, the_variant); |
| 211 |
< |
strcat( fileName, "."); |
| 214 |
< |
strcat( fileName, variant ); |
| 215 |
< |
|
| 210 |
> |
fileName += "." + the_variant + ".frc"; |
| 211 |
> |
|
| 212 |
|
sprintf( painCave.errMsg, |
| 213 |
|
"Using %s variant of EAM force field.\n", |
| 214 |
< |
variant ); |
| 214 |
> |
the_variant.c_str() ); |
| 215 |
|
painCave.severity = OOPSE_INFO; |
| 216 |
|
painCave.isFatal = 0; |
| 217 |
|
simError(); |
| 218 |
< |
} |
| 223 |
< |
strcat( fileName, ".frc"); |
| 218 |
> |
} |
| 219 |
|
|
| 220 |
|
//fprintf( stderr,"Trying to open %s\n", fileName ); |
| 221 |
|
|
| 222 |
|
// attempt to open the file in the current directory first. |
| 223 |
|
|
| 224 |
< |
frcFile = fopen( fileName, "r" ); |
| 224 |
> |
frcFile = fopen( fileName.c_str(), "r" ); |
| 225 |
|
|
| 226 |
|
if( frcFile == NULL ){ |
| 227 |
|
|
| 228 |
|
// next see if the force path enviorment variable is set |
| 229 |
|
|
| 230 |
< |
ffPath = getenv( ffPath_env ); |
| 231 |
< |
if( ffPath == NULL ) { |
| 232 |
< |
STR_DEFINE(ffPath, FRC_PATH ); |
| 233 |
< |
} |
| 239 |
< |
|
| 240 |
< |
|
| 241 |
< |
strcpy( temp, ffPath ); |
| 242 |
< |
strcat( temp, "/" ); |
| 243 |
< |
strcat( temp, fileName ); |
| 244 |
< |
strcpy( fileName, temp ); |
| 245 |
< |
|
| 246 |
< |
frcFile = fopen( fileName, "r" ); |
| 230 |
> |
tempString = ffPath + "/" + fileName; |
| 231 |
> |
fileName = tempString; |
| 232 |
> |
|
| 233 |
> |
frcFile = fopen( fileName.c_str(), "r" ); |
| 234 |
|
|
| 235 |
|
if( frcFile == NULL ){ |
| 236 |
|
|
| 239 |
|
"\t%s\n" |
| 240 |
|
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
| 241 |
|
"variable?\n", |
| 242 |
< |
fileName ); |
| 242 |
> |
fileName.c_str() ); |
| 243 |
|
painCave.severity = OOPSE_ERROR; |
| 244 |
|
painCave.isFatal = 1; |
| 245 |
|
simError(); |
