909 |
|
} |
910 |
|
|
911 |
|
for (i = 0; i < nInfo; i++) { |
912 |
– |
// get the mixing rule |
913 |
– |
|
914 |
– |
strcpy(info[i].mixingRule, globals->getMixingRule()); |
912 |
|
info[i].usePBC = globals->getPBC(); |
913 |
|
} |
914 |
|
|
1762 |
|
void SimSetup::initFortran(void){ |
1763 |
|
info[0].refreshSim(); |
1764 |
|
|
1765 |
< |
if (!strcmp(info[0].mixingRule, "standard")){ |
1769 |
< |
the_ff->initForceField(LB_MIXING_RULE); |
1770 |
< |
} |
1771 |
< |
else if (!strcmp(info[0].mixingRule, "explicit")){ |
1772 |
< |
the_ff->initForceField(EXPLICIT_MIXING_RULE); |
1773 |
< |
} |
1774 |
< |
else{ |
1775 |
< |
sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1776 |
< |
info[0].mixingRule); |
1777 |
< |
painCave.isFatal = 1; |
1778 |
< |
simError(); |
1779 |
< |
} |
1765 |
> |
the_ff->initForceField(); |
1766 |
|
|
1781 |
– |
|
1767 |
|
#ifdef IS_MPI |
1768 |
< |
strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran."); |
1768 |
> |
strcpy(checkPointMsg, "Successfully intialized the fortran portion of the force field."); |
1769 |
|
MPIcheckPoint(); |
1770 |
|
#endif // is_mpi |
1771 |
|
} |