initialize pointers in constructor. removed commented out code
This commit is contained in:
@ -27,7 +27,7 @@ using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairBPMSpring::PairBPMSpring(LAMMPS *_lmp) : Pair(_lmp)
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PairBPMSpring::PairBPMSpring(LAMMPS *_lmp) : Pair(_lmp), k(nullptr), cut(nullptr), gamma(nullptr)
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{
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writedata = 1;
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}
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@ -210,7 +210,7 @@ void PairBPMSpring::coeff(int narg, char **arg)
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void PairBPMSpring::init_style()
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{
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if (comm->ghost_velocity == 0)
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error->all(FLERR,"Pair bpm/spring requires ghost atoms store velocity");
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error->all(FLERR, "Pair bpm/spring requires ghost atoms store velocity");
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neighbor->add_request(this);
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}
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@ -44,8 +44,8 @@ static constexpr double SMALL = 0.001;
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/* ---------------------------------------------------------------------- */
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AngleSPICA::AngleSPICA(LAMMPS *lmp) :
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Angle(lmp), k(nullptr), theta0(nullptr), lj_type(nullptr), lj1(nullptr), lj2(nullptr),
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lj3(nullptr), lj4(nullptr), rminsq(nullptr), emin(nullptr)
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Angle(lmp), k(nullptr), theta0(nullptr), repscale(nullptr), lj_type(nullptr), lj1(nullptr),
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lj2(nullptr), lj3(nullptr), lj4(nullptr), rminsq(nullptr), emin(nullptr)
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{
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repflag = 0;
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}
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@ -42,12 +42,14 @@ static constexpr double EPSILON = 1.0e-10;
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/* ---------------------------------------------------------------------- */
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PairDPDCoulSlaterLong::PairDPDCoulSlaterLong(LAMMPS *lmp) :
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Pair(lmp), cut_dpd(nullptr), cut_dpdsq(nullptr), cut_slatersq(nullptr),
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Pair(lmp), cut(nullptr), cut_dpd(nullptr), cut_dpdsq(nullptr), cut_slatersq(nullptr),
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a0(nullptr), gamma(nullptr), sigma(nullptr), random(nullptr)
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{
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writedata = 1;
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ewaldflag = pppmflag = 1;
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respa_enable = 0;
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cut_global = cut_coul = temperature = 0.0;
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}
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/* ---------------------------------------------------------------------- */
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@ -113,7 +113,8 @@ static int constexpr albemunu[21][4] = {
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/* ---------------------------------------------------------------------- */
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ComputeBornMatrix::ComputeBornMatrix(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), id_virial(nullptr), temp_x(nullptr), temp_f(nullptr)
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Compute(lmp, narg, arg), values_local(nullptr), values_global(nullptr), list(nullptr),
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id_virial(nullptr), compute_virial(nullptr), temp_x(nullptr), temp_f(nullptr)
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{
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if (narg < 3) error->all(FLERR, "Illegal compute born/matrix command");
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@ -30,7 +30,7 @@ using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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BondHarmonicRestrain::BondHarmonicRestrain(LAMMPS *_lmp) : Bond(_lmp), initial(nullptr)
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BondHarmonicRestrain::BondHarmonicRestrain(LAMMPS *_lmp) : Bond(_lmp), k(nullptr), initial(nullptr)
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{
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writedata = 0;
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natoms = -1;
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@ -35,7 +35,8 @@ enum { SCALAR, VECTOR, ARRAY };
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ComputePODAtom::ComputePODAtom(LAMMPS *lmp, int narg, char **arg) :
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Compute(lmp, narg, arg), list(nullptr), podptr(nullptr), pod(nullptr), tmpmem(nullptr),
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rij(nullptr), elements(nullptr), map(nullptr)
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rij(nullptr), elements(nullptr), map(nullptr), ai(nullptr), aj(nullptr), ti(nullptr),
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tj(nullptr)
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{
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int nargmin = 6;
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@ -167,34 +168,11 @@ void ComputePODAtom::compute_peratom()
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for (int m = 0; m < Mdesc; m++) {
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int mk = m + Mdesc*k;
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pod[i][mk] = pd[k]*bd[m];
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// for (int n=0; n<nij; n++) {
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// int ain = 3*ai[n];
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// int ajn = 3*aj[n];
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// int nm = 3*n + 3*nij*m;
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// int nk = 3*n + 3*nij*k;
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// pod[1 + ain][imk] += bdd[0 + nm]*pd[k] + bd[m]*pdd[0+nk];
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// pod[2 + ain][imk] += bdd[1 + nm]*pd[k] + bd[m]*pdd[1+nk];
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// pod[3 + ain][imk] += bdd[2 + nm]*pd[k] + bd[m]*pdd[2+nk];
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// pod[1 + ajn][imk] -= bdd[0 + nm]*pd[k] + bd[m]*pdd[0+nk];
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// pod[2 + ajn][imk] -= bdd[1 + nm]*pd[k] + bd[m]*pdd[1+nk];
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// pod[3 + ajn][imk] -= bdd[2 + nm]*pd[k] + bd[m]*pdd[2+nk];
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// }
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}
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}
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else {
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for (int m = 0; m < Mdesc; m++) {
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pod[i][m] = bd[m];
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// for (int n=0; n<nij; n++) {
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// int ain = 3*ai[n];
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// int ajn = 3*aj[n];
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// int nm = 3*n + 3*nij*m;
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// pod[1 + ain][im] += bdd[0 + nm];
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// pod[2 + ain][im] += bdd[1 + nm];
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// pod[3 + ain][im] += bdd[2 + nm];
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// pod[1 + ajn][im] -= bdd[0 + nm];
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// pod[2 + ajn][im] -= bdd[1 + nm];
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// pod[3 + ajn][im] -= bdd[2 + nm];
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// }
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}
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}
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}
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@ -42,8 +42,8 @@
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#include "update.h"
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#include "variable.h"
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#include <cmath>
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#include <cctype>
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#include <cmath>
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#include <cstring>
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using namespace LAMMPS_NS;
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@ -51,22 +51,23 @@ using MathConst::DEG2RAD;
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static constexpr double BIG = 1.0e20;
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enum{NUMERIC,ATOM,TYPE,ELEMENT,ATTRIBUTE};
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enum{SPHERE,LINE,TRI}; // also in some Body and Fix child classes
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enum{STATIC,DYNAMIC};
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enum{NO=0,YES=1};
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enum { NUMERIC, ATOM, TYPE, ELEMENT, ATTRIBUTE };
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enum { SPHERE, LINE, TRI }; // also in some Body and Fix child classes
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enum { STATIC, DYNAMIC };
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enum { NO = 0, YES = 1 };
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/* ---------------------------------------------------------------------- */
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DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
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DumpCustom(lmp, narg, arg), thetastr(nullptr), phistr(nullptr), cxstr(nullptr),
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cystr(nullptr), czstr(nullptr), upxstr(nullptr), upystr(nullptr), upzstr(nullptr),
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zoomstr(nullptr), diamtype(nullptr), diamelement(nullptr),
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bdiamtype(nullptr), colortype(nullptr), colorelement(nullptr), bcolortype(nullptr),
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avec_line(nullptr), avec_tri(nullptr), avec_body(nullptr), fixptr(nullptr), image(nullptr),
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chooseghost(nullptr), bufcopy(nullptr)
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DumpCustom(lmp, narg, arg), thetastr(nullptr), phistr(nullptr), cxstr(nullptr), cystr(nullptr),
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czstr(nullptr), upxstr(nullptr), upystr(nullptr), upzstr(nullptr), zoomstr(nullptr),
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diamtype(nullptr), diamelement(nullptr), bdiamtype(nullptr), colortype(nullptr),
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colorelement(nullptr), bcolortype(nullptr), grid2d(nullptr), grid3d(nullptr),
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id_grid_compute(nullptr), id_grid_fix(nullptr), grid_compute(nullptr), grid_fix(nullptr),
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gbuf(nullptr), avec_line(nullptr), avec_tri(nullptr), avec_body(nullptr), fixptr(nullptr),
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image(nullptr), chooseghost(nullptr), bufcopy(nullptr)
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{
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if (binary || multiproc) error->all(FLERR,"Invalid dump image filename");
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if (binary || multiproc) error->all(FLERR, "Invalid dump image filename");
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// force binary flag on to avoid corrupted output on Windows
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@ -451,10 +451,10 @@ void FixAveGrid::init()
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// check that grid sizes for all fields match grid size for this fix
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if (modegrid) {
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Compute *compute;
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Fix *fix;
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Grid2d *grid2d;
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Grid3d *grid3d;
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Compute *compute = nullptr;
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Fix *fix = nullptr;
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Grid2d *grid2d = nullptr;
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Grid3d *grid3d = nullptr;
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int nxtmp,nytmp,nztmp;
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