357 |
|
int isDipole = 0; |
358 |
|
int isSSD = 0; |
359 |
|
int isGB = 0; |
360 |
– |
double w0 = 0.0; |
361 |
– |
double v0 = 0.0; |
360 |
|
double dipole = 0.0; |
363 |
– |
double GB_dummy = 0.0; |
364 |
– |
|
361 |
|
|
362 |
|
currentAtomType = headAtomType; |
363 |
|
while( currentAtomType != NULL ){ |
372 |
|
&(currentAtomType->epslon), |
373 |
|
&(currentAtomType->sigma), |
374 |
|
&dipole, |
379 |
– |
&w0, |
380 |
– |
&v0, |
381 |
– |
&GB_dummy, |
382 |
– |
&GB_dummy, |
383 |
– |
&GB_dummy, |
384 |
– |
&GB_dummy, |
385 |
– |
&GB_dummy, |
386 |
– |
&GB_dummy, |
375 |
|
&isError ); |
376 |
|
if( isError ){ |
377 |
|
sprintf( painCave.errMsg, |