1,
state_global,
*top_global,
- ir,
+ *ir,
imdSession,
pull_work,
state,
state = state_global;
/* Generate and initialize new topology */
- mdAlgorithmsSetupAtomData(cr, ir, *top_global, &top, fr, &f, mdAtoms, constr, vsite, shellfc);
+ mdAlgorithmsSetupAtomData(cr, *ir, *top_global, &top, fr, &f, mdAtoms, constr, vsite, shellfc);
upd.setNumAtoms(state->natoms);
}
checkNumberOfBondedInteractions(mdlog,
cr,
totalNumberOfBondedInteractions,
- top_global,
+ *top_global,
&top,
makeConstArrayRef(state->x),
state->box,
nstglobalcomm,
state_global,
*top_global,
- ir,
+ *ir,
imdSession,
pull_work,
state,
checkNumberOfBondedInteractions(mdlog,
cr,
totalNumberOfBondedInteractions,
- top_global,
+ *top_global,
&top,
makeConstArrayRef(state->x),
state->box,
checkNumberOfBondedInteractions(mdlog,
cr,
totalNumberOfBondedInteractions,
- top_global,
+ *top_global,
&top,
makeConstArrayRef(state->x),
state->box,
1,
state_global,
*top_global,
- ir,
+ *ir,
imdSession,
pull_work,
state,