ICODE-ADC/lammps
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simplify/modernize

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This commit is contained in:
Axel Kohlmeyer
2022-09-26 13:38:35 -04:00
parent 5ea37448b6
commit 1eb3d50c22
1 changed files with 12 additions and 43 deletions
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55
src/SPIN/compute_spin.cpp
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@ -43,8 +43,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), pair(nullptr), spin_pairs(nullptr),
lockprecessionspin(nullptr)
Compute(lmp, narg, arg), lockprecessionspin(nullptr), pair(nullptr), spin_pairs(nullptr)
{
if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command");
@ -69,8 +68,8 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) :
ComputeSpin::~ComputeSpin()
{
memory->destroy(vector);
delete [] spin_pairs;
delete [] lockprecessionspin;
delete[] spin_pairs;
delete[] lockprecessionspin;
}
/* ---------------------------------------------------------------------- */
@ -98,7 +97,7 @@ void ComputeSpin::init()
else npairs = hybrid->nstyles;
for (int i = 0; i<npairs; i++) {
if (force->pair_match("^spin",0,i)) {
npairspin ++;
npairspin++;
}
}
}
@ -139,47 +138,17 @@ void ComputeSpin::init()
// set ptrs for fix precession/spin styles
// loop 1: obtain # of fix precession/spin styles
int iforce;
nprecspin = 0;
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
nprecspin++;
}
}
// init length of vector of ptrs to precession/spin styles
auto precfixes = modify->get_fix_by_style("^precession/spin");
nprecspin = precfixes.size();
if (nprecspin > 0) {
lockprecessionspin = new FixPrecessionSpin*[nprecspin];
lockprecessionspin = new FixPrecessionSpin *[nprecspin];
precession_spin_flag = 1;
int i = 0;
for (auto &ifix : precfixes)
lockprecessionspin[i++] = dynamic_cast<FixPrecessionSpin *>(ifix);
}
// loop 2: fill vector with ptrs to precession/spin styles
int count2 = 0;
if (nprecspin > 0) {
for (iforce = 0; iforce < modify->nfix; iforce++) {
if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
precession_spin_flag = 1;
lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
count2++;
}
}
}
if (count2 != nprecspin)
error->all(FLERR,"Incorrect number of precession/spin fixes");
// // ptrs FixPrecessionSpin classes
// int iforce;
// for (iforce = 0; iforce < modify->nfix; iforce++) {
// if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
// precession_spin_flag = 1;
// lockprecessionspin = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
// }
// }
}
/* ---------------------------------------------------------------------- */