| # | Line 3 | Line 3 | using namespace std; | |
|---|---|---|
| 3 | using namespace std; | |
| 4 | ||
| 5 | ||
| 6 | < | #include <cstdlib> |
| 6 | > | #include <stdlib.h> |
| 7 | ||
| 8 | #ifdef IS_MPI | |
| 9 | #include <mpi.h> | |
| # | Line 26 | Line 26 | void ForceFields::calcRcut( void ){ | |
| 26 | ||
| 27 | //calc rCut and rList | |
| 28 | ||
| 29 | < | entry_plug->setRcut( 2.5 * bigSigma ); |
| 29 | > | entry_plug->setDefaultRcut( 2.5 * bigSigma ); |
| 30 | ||
| 31 | } | |
| 32 | ||
| # | Line 69 | Line 69 | void ForceFields::doForces( int calcPot, int calcStres | |
| 69 | entry_plug->tau[i] = 0.0; | |
| 70 | } | |
| 71 | ||
| 72 | + | |
| 73 | fortranForceLoop( pos, | |
| 74 | A, | |
| 75 | u_l, | |
| # | Line 80 | Line 81 | void ForceFields::doForces( int calcPot, int calcStres | |
| 81 | &passedCalcStress, | |
| 82 | &isError ); | |
| 83 | ||
| 84 | + | |
| 85 | + | |
| 86 | if( isError ){ | |
| 87 | sprintf( painCave.errMsg, | |
| 88 | "Error returned from the fortran force calculation.\n" ); | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |