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modernize

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This commit is contained in:
Axel Kohlmeyer
2024-09-10 20:30:49 -04:00
parent 50d0eace23
commit 1de74b46cd
1 changed files with 7 additions and 14 deletions
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21
src/QEQ/fix_qeq_ctip.cpp
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@ -21,6 +21,7 @@
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "ewald_const.h"
#include "force.h"
#include "kspace.h"
#include "math_const.h"
@ -34,17 +35,10 @@
#include <cstring>
using namespace LAMMPS_NS;
using namespace EwaldConst;
using namespace MathConst;
using namespace FixConst;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
FixQEqCTIP::FixQEqCTIP(LAMMPS *lmp, int narg, char **arg) :
@ -91,8 +85,8 @@ void FixQEqCTIP::init()
void FixQEqCTIP::extract_ctip()
{
Pair *pair = force->pair_match("coul/ctip",1);
if (pair == nullptr) error->all(FLERR,"No pair coul/ctip for fix qeq/ctip");
Pair *pair = force->pair_match("^coul/ctip",0);
if (pair == nullptr) error->all(FLERR,"No pair style coul/ctip for fix qeq/ctip");
int tmp;
chi = (double *) pair->extract("chi",tmp);
eta = (double *) pair->extract("eta",tmp);
@ -102,10 +96,9 @@ void FixQEqCTIP::extract_ctip()
qmin = (double *) pair->extract("qmin",tmp);
qmax = (double *) pair->extract("qmax",tmp);
omega = (double *) pair->extract("omega",tmp);
if (chi == nullptr || eta == nullptr || gamma == nullptr
|| zeta == nullptr || zcore == nullptr || qmin == nullptr || qmax == nullptr || omega == nullptr)
error->all(FLERR,
"Fix qeq/ctip could not extract params from pair coul/ctip");
if (chi == nullptr || eta == nullptr || gamma == nullptr || zeta == nullptr ||
zcore == nullptr || qmin == nullptr || qmax == nullptr || omega == nullptr)
error->all(FLERR, "Fix qeq/ctip could not extract all params from pair style coul/ctip");
}