| # | Line 7 | Line 7 | class bond_pair{ | |
|---|---|---|
| 7 | #include "Atom.hpp" | |
| 8 | #include "SimInfo.hpp" | |
| 9 | ||
| 10 | + | #ifdef IS_MPI |
| 11 | + | #include "mpiForceField.h" |
| 12 | + | #endif |
| 13 | + | |
| 14 | class bond_pair{ | |
| 15 | public: | |
| 16 | bond_pair(){} | |
| # | Line 63 | Line 67 | class ForceFields{ (protected) | |
| 67 | virtual void initializeTorsions( torsion_set* the_torsions ) = 0; | |
| 68 | ||
| 69 | protected: | |
| 70 | + | |
| 71 | + | void ffError( char* errMsg ){ |
| 72 | + | |
| 73 | + | #ifdef IS_MPI |
| 74 | + | ffInterfaceExit( errMsg ); |
| 75 | + | #else |
| 76 | + | fprintf( stderr, "%s\n", errMsg ); |
| 77 | + | exit(0); |
| 78 | + | #endif |
| 79 | + | } |
| 80 | + | |
| 81 | ||
| 82 | FILE *frcFile; | |
| 83 | SimInfo* entry_plug; | |
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