diff --git a/src/DIPOLE/pair_lj_sf_dipole_sf.h b/src/DIPOLE/pair_lj_sf_dipole_sf.h index 892c227a7a..df01e3dacd 100644 --- a/src/DIPOLE/pair_lj_sf_dipole_sf.h +++ b/src/DIPOLE/pair_lj_sf_dipole_sf.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairLJSFDipoleSF : public Pair { public: - PairLJSFDipoleSF(class LAMMPS *_lmp) : Pair(_lmp){}; + PairLJSFDipoleSF(class LAMMPS *_lmp) : Pair(_lmp) {}; ~PairLJSFDipoleSF() override; void compute(int, int) override; void settings(int, char **) override; diff --git a/src/GPU/pair_amoeba_gpu.h b/src/GPU/pair_amoeba_gpu.h index c90339585b..3f5f89424c 100644 --- a/src/GPU/pair_amoeba_gpu.h +++ b/src/GPU/pair_amoeba_gpu.h @@ -64,8 +64,7 @@ class PairAmoebaGPU : public PairAmoeba { void udirect2b_cpu(); - template - void compute_force_from_torque(const numtyp*, double**, double*); + template void compute_force_from_torque(const numtyp *, double **, double *); }; } // namespace LAMMPS_NS diff --git a/src/GPU/pair_hippo_gpu.h b/src/GPU/pair_hippo_gpu.h index 5f36d6e71f..d00c490243 100644 --- a/src/GPU/pair_hippo_gpu.h +++ b/src/GPU/pair_hippo_gpu.h @@ -65,8 +65,7 @@ class PairHippoGPU : public PairAmoeba { void udirect2b_cpu(); - template - void compute_force_from_torque(const numtyp*, double**, double*); + template void compute_force_from_torque(const numtyp *, double **, double *); }; } // namespace LAMMPS_NS diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h index 46c5570543..f94f4f5dff 100644 --- a/src/GRANULAR/pair_granular.h +++ b/src/GRANULAR/pair_granular.h @@ -75,7 +75,7 @@ class PairGranular : public Pair { // granular models int nmodels, maxmodels; - class Granular_NS::GranularModel** models_list; + class Granular_NS::GranularModel **models_list; int **types_indices; // optional user-specified global cutoff, per-type user-specified cutoffs diff --git a/src/INTERLAYER/pair_aip_water_2dm.h b/src/INTERLAYER/pair_aip_water_2dm.h index 295cdfffb9..91f9395214 100644 --- a/src/INTERLAYER/pair_aip_water_2dm.h +++ b/src/INTERLAYER/pair_aip_water_2dm.h @@ -30,7 +30,6 @@ class PairAIPWATER2DM : virtual public PairILPTMD { protected: void settings(int, char **) override; - }; } // namespace LAMMPS_NS diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h index e151ecc801..5d5c1cce54 100644 --- a/src/INTERLAYER/pair_ilp_graphene_hbn.h +++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h @@ -39,7 +39,12 @@ class PairILPGrapheneHBN : public Pair { static constexpr int NPARAMS_PER_LINE = 13; - enum { ILP_GrhBN, ILP_TMD, SAIP_METAL, AIP_WATER_2DM }; // for telling class variants apart in shared code + enum { + ILP_GrhBN, + ILP_TMD, + SAIP_METAL, + AIP_WATER_2DM + }; // for telling class variants apart in shared code protected: int me; diff --git a/src/LEPTON/pair_lepton_coul.h b/src/LEPTON/pair_lepton_coul.h index 8153792bd5..c58177c6cb 100644 --- a/src/LEPTON/pair_lepton_coul.h +++ b/src/LEPTON/pair_lepton_coul.h @@ -27,8 +27,8 @@ namespace LAMMPS_NS { class PairLeptonCoul : public PairLepton { public: - PairLeptonCoul(class LAMMPS *_lmp) : PairLepton(_lmp){}; - ~PairLeptonCoul() override{}; + PairLeptonCoul(class LAMMPS *_lmp) : PairLepton(_lmp) {}; + ~PairLeptonCoul() override {}; void compute(int, int) override; void settings(int, char **) override; void init_style() override; diff --git a/src/LEPTON/pair_lepton_sphere.h b/src/LEPTON/pair_lepton_sphere.h index ab586a309b..9e2642ac50 100644 --- a/src/LEPTON/pair_lepton_sphere.h +++ b/src/LEPTON/pair_lepton_sphere.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class PairLeptonSphere : public PairLepton { public: - PairLeptonSphere(class LAMMPS *_lmp) : PairLepton(_lmp){}; + PairLeptonSphere(class LAMMPS *_lmp) : PairLepton(_lmp) {}; void compute(int, int) override; void settings(int, char **) override; diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h index b210d1cc07..cdc6033f00 100644 --- a/src/MANYBODY/pair_bop.h +++ b/src/MANYBODY/pair_bop.h @@ -57,18 +57,18 @@ class PairBOP : public Pair { struct PairList1 { double r, dis[3]; double betaS, dBetaS, betaP, dBetaP, rep, dRep; - PairList1(){}; + PairList1() {}; }; struct PairList2 { double r, dis[3]; double rep, dRep; - PairList2(){}; + PairList2() {}; }; struct TripleList { double G, dG, cosAng, dCosAngi[3], dCosAngj[3], dCosAngk[3]; - TripleList(){}; + TripleList() {}; }; struct B_SG { diff --git a/src/MANYBODY/pair_meam_spline.h b/src/MANYBODY/pair_meam_spline.h index ee09b045cf..47f3f3d8df 100644 --- a/src/MANYBODY/pair_meam_spline.h +++ b/src/MANYBODY/pair_meam_spline.h @@ -197,16 +197,10 @@ class PairMEAMSpline : public Pair { } /// Returns the number of bytes used by this function object. - double memory_usage() const - { - return sizeof(*this) + sizeof(X[0]) * N * 3; - } + double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; } /// Returns the cutoff radius of this function. - double cutoff() const - { - return X[N - 1]; - } + double cutoff() const { return X[N - 1]; } /// Writes a Gnuplot script that plots the spline function. void writeGnuplot(const char *filename, const char *title = nullptr) const; diff --git a/src/MANYBODY/pair_meam_sw_spline.h b/src/MANYBODY/pair_meam_sw_spline.h index 9123f8c560..a5c1b0ffd4 100644 --- a/src/MANYBODY/pair_meam_sw_spline.h +++ b/src/MANYBODY/pair_meam_sw_spline.h @@ -187,16 +187,10 @@ class PairMEAMSWSpline : public Pair { } /// Returns the number of bytes used by this function object. - double memory_usage() const - { - return sizeof(*this) + sizeof(X[0]) * N * 3; - } + double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; } /// Returns the cutoff radius of this function. - double cutoff() const - { - return X[N - 1]; - } + double cutoff() const { return X[N - 1]; } /// Writes a Gnuplot script that plots the spline function. void writeGnuplot(const char *filename, const char *title = nullptr) const; diff --git a/src/MANYBODY/pair_rebomos.h b/src/MANYBODY/pair_rebomos.h index 856a52ca81..d36eb41a74 100644 --- a/src/MANYBODY/pair_rebomos.h +++ b/src/MANYBODY/pair_rebomos.h @@ -49,7 +49,7 @@ class PairREBOMoS : public Pair { int *REBO_numneigh; // # of pair neighbors for each atom int **REBO_firstneigh; // ptr to 1st neighbor of each atom - double *nM, *nS; // sum of weighting fns with REBO neighs + double *nM, *nS; // sum of weighting fns with REBO neighs double rcmin[2][2], rcmax[2][2], rcmaxsq[2][2], rcmaxp[2][2]; double Q[2][2], alpha[2][2], A[2][2], BIJc[2][2], Beta[2][2]; diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h index aff1883bbd..8cea97baaf 100644 --- a/src/MANYBODY/pair_tersoff_mod_c.h +++ b/src/MANYBODY/pair_tersoff_mod_c.h @@ -26,7 +26,7 @@ namespace LAMMPS_NS { class PairTersoffMODC : public PairTersoffMOD { public: - PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp){}; + PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {}; static constexpr int NPARAMS_PER_LINE = 21; diff --git a/src/ML-PACE/pair_pace.h b/src/ML-PACE/pair_pace.h index 5cff7045fa..a972e857d2 100644 --- a/src/ML-PACE/pair_pace.h +++ b/src/ML-PACE/pair_pace.h @@ -55,7 +55,7 @@ class PairPACE : public Pair { int nmax_corerep; virtual void allocate(); - double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) + double *corerep_factor; //per-atom core-rep factor (= 1 - fcut) int flag_corerep_factor; double **scale; diff --git a/src/ML-QUIP/pair_quip.h b/src/ML-QUIP/pair_quip.h index 2cbbcd4af8..7f23ab4478 100644 --- a/src/ML-QUIP/pair_quip.h +++ b/src/ML-QUIP/pair_quip.h @@ -43,8 +43,10 @@ class PairQUIP : public Pair { double init_one(int, int) override; void allocate(); void *extract(const char *, int &); + protected: double scale; + private: double cutoff; int *quip_potential; diff --git a/src/OPT/pair_aip_water_2dm_opt.h b/src/OPT/pair_aip_water_2dm_opt.h index 50b5043360..18eee58d72 100644 --- a/src/OPT/pair_aip_water_2dm_opt.h +++ b/src/OPT/pair_aip_water_2dm_opt.h @@ -1,4 +1,4 @@ - /* -*- c++ -*- ---------------------------------------------------------- +/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org @@ -20,8 +20,8 @@ PairStyle(aip/water/2dm/opt,PairAIPWATER2DMOpt); #ifndef LMP_PAIR_AIP_WATER_2DM_OPT_H #define LMP_PAIR_AIP_WATER_2DM_OPT_H -#include "pair_ilp_graphene_hbn_opt.h" #include "pair_aip_water_2dm.h" +#include "pair_ilp_graphene_hbn_opt.h" namespace LAMMPS_NS { diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.h b/src/OPT/pair_ilp_graphene_hbn_opt.h index 01b66bb2fa..f2fa30d595 100644 --- a/src/OPT/pair_ilp_graphene_hbn_opt.h +++ b/src/OPT/pair_ilp_graphene_hbn_opt.h @@ -35,8 +35,8 @@ class PairILPGrapheneHBNOpt : virtual public PairILPGrapheneHBN { protected: void update_internal_list(); template - void calc_atom_normal(int i, int itype, int *ILP_neigh, int nneigh, double *normal, double (*dnormdri)[3], - double (*dnormdrk)[3][3]); + void calc_atom_normal(int i, int itype, int *ILP_neigh, int nneigh, double *normal, + double (*dnormdri)[3], double (*dnormdrk)[3][3]); template void eval(); int *layered_neigh; @@ -51,7 +51,6 @@ class PairILPGrapheneHBNOpt : virtual public PairILPGrapheneHBN { SAIP_BNCH, WATER, }; - }; } // namespace LAMMPS_NS