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make more use of convenience functions for adding fixes and computes

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This commit is contained in:
Axel Kohlmeyer
2020-06-28 18:40:48 -04:00
parent df29364be8
commit 3cd1341e64
8 changed files with 40 additions and 98 deletions
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19
src/respa.cpp
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@ -299,22 +299,11 @@ void Respa::init()
// create fix needed for storing atom-based respa level forces
// will delete it at end of run
char **fixarg = new char*[5];
fixarg[0] = (char *) "RESPA";
fixarg[1] = (char *) "all";
fixarg[2] = (char *) "RESPA";
fixarg[3] = new char[8];
sprintf(fixarg[3],"%d",nlevels);
// if supported, we also store torques on a per-level basis
if (atom->torque_flag) {
fixarg[4] = (char *) "torque";
modify->add_fix(5,fixarg);
} else {
modify->add_fix(4,fixarg);
}
delete [] fixarg[3];
delete [] fixarg;
std::string cmd = fmt::format("RESPA all RESPA {}",nlevels);
if (atom->torque_flag) modify->add_fix(cmd + " torque");
else modify->add_fix(cmd);
fix_respa = (FixRespa *) modify->fix[modify->nfix-1];
// insure respa inner/middle/outer is using Pair class that supports it