| 13 |
|
|
| 14 |
|
// initialize to an error: |
| 15 |
|
atp.ident = -1; |
| 16 |
< |
// make the type empty: |
| 17 |
< |
name = NULL; |
| 16 |
> |
|
| 17 |
|
// and massless: |
| 18 |
|
mass = 0.0; |
| 19 |
|
|
| 20 |
|
// atom type is a Tabula Rasa: |
| 21 |
+ |
atp.is_Directional = 0; |
| 22 |
|
atp.is_LennardJones = 0; |
| 23 |
|
atp.is_Electrostatic = 0; |
| 24 |
|
atp.is_Charge = 0; |
| 25 |
< |
atp.is_Directional = 0; |
| 25 |
> |
atp.is_Dipole = 0; |
| 26 |
|
atp.is_Sticky = 0; |
| 27 |
|
atp.is_GayBerne = 0; |
| 28 |
|
atp.is_EAM = 0; |
| 30 |
|
atp.is_FLARB = 0; |
| 31 |
|
} |
| 32 |
|
|
| 33 |
– |
AtomType::~AtomType() { |
| 34 |
– |
if ( name != NULL ) free(name); |
| 35 |
– |
} |
| 36 |
– |
|
| 33 |
|
void AtomType::complete() { |
| 34 |
|
|
| 35 |
|
int status; |
| 36 |
|
|
| 37 |
< |
if (name == NULL) { |
| 37 |
> |
if (name.empty()) { |
| 38 |
|
sprintf( painCave.errMsg, |
| 39 |
|
"Attempting to complete an AtomType without giving " |
| 40 |
|
"it a name!\n"); |
| 46 |
|
if (atp.ident == -1) { |
| 47 |
|
sprintf( painCave.errMsg, |
| 48 |
|
"Attempting to complete AtomType %s without setting the" |
| 49 |
< |
" ident!/n", name); |
| 49 |
> |
" ident!/n", name.c_str()); |
| 50 |
|
painCave.severity = OOPSE_ERROR; |
| 51 |
|
painCave.isFatal = 1; |
| 52 |
|
simError(); |
| 58 |
|
|
| 59 |
|
if (status != 0) { |
| 60 |
|
sprintf( painCave.errMsg, |
| 61 |
< |
"Fortran rejected AtomType %s!\n", name); |
| 61 |
> |
"Fortran rejected AtomType %s!\n", name.c_str()); |
| 62 |
|
painCave.severity = OOPSE_ERROR; |
| 63 |
|
painCave.isFatal = 1; |
| 64 |
|
simError(); |
