Apply override to Compute classes

This commit is contained in:
Richard Berger
2022-01-21 13:23:36 -05:00
parent 0d4bbf60e6
commit f83271aa40
158 changed files with 873 additions and 878 deletions

View File

@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class ComputeERotateAsphere : public Compute {
public:
ComputeERotateAsphere(class LAMMPS *, int, char **);
void init();
double compute_scalar();
void init() override;
double compute_scalar() override;
private:
double pfactor;

View File

@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class ComputeTempAsphere : public Compute {
public:
ComputeTempAsphere(class LAMMPS *, int, char **);
~ComputeTempAsphere();
void init();
void setup();
double compute_scalar();
void compute_vector();
~ComputeTempAsphere() override;
void init() override;
void setup() override;
double compute_scalar() override;
void compute_vector() override;
void remove_bias(int, double *);
void restore_bias(int, double *);
void remove_bias_thr(int, double *, double *);
void restore_bias_thr(int, double *, double *);
void remove_bias(int, double *) override;
void restore_bias(int, double *) override;
void remove_bias_thr(int, double *, double *) override;
void restore_bias_thr(int, double *, double *) override;
private:
int mode;

View File

@ -38,11 +38,11 @@ const int NUM_CUBIC_SPLINE_COLUMNS = 5; // cubic spline columns passed to co
class ComputePressureBocs : public Compute {
public:
ComputePressureBocs(class LAMMPS *, int, char **);
virtual ~ComputePressureBocs();
virtual void init();
virtual double compute_scalar();
virtual void compute_vector();
void reset_extra_compute_fix(const char *);
~ComputePressureBocs() override;
void init() override;
double compute_scalar() override;
void compute_vector() override;
void reset_extra_compute_fix(const char *) override;
double compute_cg_scalar();
double get_cg_p_corr(int, double *, int, double, double);

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeBodyLocal : public Compute {
public:
ComputeBodyLocal(class LAMMPS *, int, char **);
~ComputeBodyLocal();
void init();
void compute_local();
double memory_usage();
~ComputeBodyLocal() override;
void init() override;
void compute_local() override;
double memory_usage() override;
private:
int nvalues;

View File

@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class ComputeTempBody : public Compute {
public:
ComputeTempBody(class LAMMPS *, int, char **);
~ComputeTempBody();
void init();
void setup();
double compute_scalar();
void compute_vector();
~ComputeTempBody() override;
void init() override;
void setup() override;
double compute_scalar() override;
void compute_vector() override;
void remove_bias(int, double *);
void restore_bias(int, double *);
void remove_bias(int, double *) override;
void restore_bias(int, double *) override;
private:
int mode;

View File

@ -27,21 +27,21 @@ namespace LAMMPS_NS {
class ComputeTempCS : public Compute {
public:
ComputeTempCS(class LAMMPS *, int, char **);
~ComputeTempCS();
void init();
void setup();
double compute_scalar();
void compute_vector();
double memory_usage();
~ComputeTempCS() override;
void init() override;
void setup() override;
double compute_scalar() override;
void compute_vector() override;
double memory_usage() override;
void remove_bias(int, double *);
void remove_bias_all();
void reapply_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
void remove_bias(int, double *) override;
void remove_bias_all() override;
void reapply_bias_all() override;
void restore_bias(int, double *) override;
void restore_bias_all() override;
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
private:
int groupbit_c, groupbit_s;

View File

@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class ComputeEfieldAtom : public Compute {
public:
ComputeEfieldAtom(class LAMMPS *, int, char **);
~ComputeEfieldAtom();
void init();
void setup();
void compute_peratom();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
~ComputeEfieldAtom() override;
void init() override;
void setup() override;
void compute_peratom() override;
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
private:
int pairflag;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeSAED : public Compute {
public:
ComputeSAED(class LAMMPS *, int, char **);
~ComputeSAED();
void init();
void compute_vector();
double memory_usage();
~ComputeSAED() override;
void init() override;
void compute_vector() override;
double memory_usage() override;
//testing
double saed_var[10];

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeXRD : public Compute {
public:
ComputeXRD(class LAMMPS *, int, char **);
~ComputeXRD();
void init();
void compute_array();
double memory_usage();
~ComputeXRD() override;
void init() override;
void compute_array() override;
double memory_usage() override;
private:
int me;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeEDPDTempAtom : public Compute {
public:
ComputeEDPDTempAtom(class LAMMPS *, int, char **);
~ComputeEDPDTempAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputeEDPDTempAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeTDPDCCAtom : public Compute {
public:
ComputeTDPDCCAtom(class LAMMPS *, int, char **);
~ComputeTDPDCCAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputeTDPDCCAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class ComputeDpd : public Compute {
public:
ComputeDpd(class LAMMPS *, int, char **);
~ComputeDpd();
void init() {}
void compute_vector();
~ComputeDpd() override;
void init() override {}
void compute_vector() override;
private:
double *dpdU;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeDpdAtom : public Compute {
public:
ComputeDpdAtom(class LAMMPS *, int, char **);
~ComputeDpdAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputeDpdAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeTempDrude : public Compute {
public:
ComputeTempDrude(class LAMMPS *, int, char **);
~ComputeTempDrude();
void init();
void setup();
void compute_vector();
double compute_scalar();
~ComputeTempDrude() override;
void init() override;
void setup() override;
void compute_vector() override;
double compute_scalar() override;
int modify_param(int, char **);
private:

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeKEAtomEff : public Compute {
public:
ComputeKEAtomEff(class LAMMPS *, int, char **);
~ComputeKEAtomEff();
void init();
void compute_peratom();
double memory_usage();
~ComputeKEAtomEff() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,9 +27,8 @@ namespace LAMMPS_NS {
class ComputeKEEff : public Compute {
public:
ComputeKEEff(class LAMMPS *, int, char **);
~ComputeKEEff(){};
void init();
double compute_scalar();
void init() override;
double compute_scalar() override;
private:
double pfactor;

View File

@ -27,17 +27,17 @@ namespace LAMMPS_NS {
class ComputeTempDeformEff : public Compute {
public:
ComputeTempDeformEff(class LAMMPS *, int, char **);
virtual ~ComputeTempDeformEff();
void init();
void setup();
virtual double compute_scalar();
virtual void compute_vector();
~ComputeTempDeformEff() override;
void init() override;
void setup() override;
double compute_scalar() override;
void compute_vector() override;
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
double memory_usage();
void remove_bias(int, double *) override;
void remove_bias_all() override;
void restore_bias(int, double *) override;
void restore_bias_all() override;
double memory_usage() override;
protected:
double tfactor;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeTempEff : public Compute {
public:
ComputeTempEff(class LAMMPS *, int, char **);
virtual ~ComputeTempEff();
void init() {}
void setup();
double compute_scalar();
void compute_vector();
~ComputeTempEff() override;
void init() override {}
void setup() override;
double compute_scalar() override;
void compute_vector() override;
private:
double tfactor;

View File

@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class ComputeTempRegionEff : public Compute {
public:
ComputeTempRegionEff(class LAMMPS *, int, char **);
virtual ~ComputeTempRegionEff();
void init();
void setup();
virtual double compute_scalar();
virtual void compute_vector();
~ComputeTempRegionEff() override;
void init() override;
void setup() override;
double compute_scalar() override;
void compute_vector() override;
void dof_remove_pre();
int dof_remove(int);
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
double memory_usage();
void dof_remove_pre() override;
int dof_remove(int) override;
void remove_bias(int, double *) override;
void remove_bias_all() override;
void restore_bias(int, double *) override;
void restore_bias_all() override;
double memory_usage() override;
protected:
int iregion;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeAcklandAtom : public Compute {
public:
ComputeAcklandAtom(class LAMMPS *, int, char **);
~ComputeAcklandAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
~ComputeAcklandAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax, maxneigh, legacy;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeADF : public Compute {
public:
ComputeADF(class LAMMPS *, int, char **);
~ComputeADF();
void init();
void init_list(int, class NeighList *);
void compute_array();
~ComputeADF() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_array() override;
private:
int nbin; // # of adf bins

View File

@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class ComputeAveSphereAtom : public Compute {
public:
ComputeAveSphereAtom(class LAMMPS *, int, char **);
virtual ~ComputeAveSphereAtom();
virtual void init();
void init_list(int, class NeighList *);
virtual void compute_peratom();
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
double memory_usage();
~ComputeAveSphereAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
double memory_usage() override;
protected:
int nmax;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeBasalAtom : public Compute {
public:
ComputeBasalAtom(class LAMMPS *, int, char **);
~ComputeBasalAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
~ComputeBasalAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax, maxneigh;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeCNPAtom : public Compute {
public:
ComputeCNPAtom(class LAMMPS *, int, char **);
~ComputeCNPAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
~ComputeCNPAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
double memory_usage() override;
private:
//revise

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeEntropyAtom : public Compute {
public:
ComputeEntropyAtom(class LAMMPS *, int, char **);
~ComputeEntropyAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
~ComputeEntropyAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax, maxneigh, nbin;

View File

@ -29,9 +29,9 @@ class ComputeGyrationShape : public Compute {
char *id_gyration; // fields accessed by other classes
ComputeGyrationShape(class LAMMPS *, int, char **);
~ComputeGyrationShape();
void init();
void compute_vector();
~ComputeGyrationShape() override;
void init() override;
void compute_vector() override;
private:
class Compute *c_gyration;

View File

@ -29,14 +29,14 @@ class ComputeGyrationShapeChunk : public Compute {
char *id_gyration_chunk; // fields accessed by other classes
ComputeGyrationShapeChunk(class LAMMPS *, int, char **);
~ComputeGyrationShapeChunk();
void init();
void setup();
void compute_array();
~ComputeGyrationShapeChunk() override;
void init() override;
void setup() override;
void compute_array() override;
int lock_length();
int lock_length() override;
double memory_usage();
double memory_usage() override;
private:
int current_nchunks, former_nchunks;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeHexOrderAtom : public Compute {
public:
ComputeHexOrderAtom(class LAMMPS *, int, char **);
~ComputeHexOrderAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
~ComputeHexOrderAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax, maxneigh, ncol, nnn, ndegree;

View File

@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class ComputeHMA : public Compute {
public:
ComputeHMA(class LAMMPS *, int, char **);
~ComputeHMA();
void setup();
void init();
void init_list(int, class NeighList *);
void compute_vector();
void set_arrays(int);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
double memory_usage();
~ComputeHMA() override;
void setup() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_vector() override;
void set_arrays(int) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeMomentum : public Compute {
public:
ComputeMomentum(class LAMMPS *, int, char **);
virtual ~ComputeMomentum();
~ComputeMomentum() override;
virtual void init();
virtual void compute_vector();
void init() override;
void compute_vector() override;
};
} // namespace LAMMPS_NS

View File

@ -27,8 +27,7 @@ namespace LAMMPS_NS {
class ComputeMSDNonGauss : public ComputeMSD {
public:
ComputeMSDNonGauss(class LAMMPS *, int, char **);
~ComputeMSDNonGauss() {}
void compute_vector();
void compute_vector() override;
};
} // namespace LAMMPS_NS

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputePressureCyl : public Compute {
public:
ComputePressureCyl(class LAMMPS *, int, char **);
~ComputePressureCyl();
void init();
void init_list(int, class NeighList *);
void compute_array();
double memory_usage();
~ComputePressureCyl() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_array() override;
double memory_usage() override;
private:
int nbins, nphi, nzbins;

View File

@ -31,10 +31,10 @@ namespace LAMMPS_NS {
class ComputeStressMop : public Compute {
public:
ComputeStressMop(class LAMMPS *, int, char **);
virtual ~ComputeStressMop();
void init();
void init_list(int, class NeighList *);
void compute_vector();
~ComputeStressMop() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_vector() override;
private:
void compute_pairs();

View File

@ -31,10 +31,10 @@ namespace LAMMPS_NS {
class ComputeStressMopProfile : public Compute {
public:
ComputeStressMopProfile(class LAMMPS *, int, char **);
virtual ~ComputeStressMopProfile();
void init();
void init_list(int, class NeighList *);
void compute_array();
~ComputeStressMopProfile() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_array() override;
private:
void compute_pairs();

View File

@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class ComputeTempRotate : public Compute {
public:
ComputeTempRotate(class LAMMPS *, int, char **);
~ComputeTempRotate();
void init();
void setup();
double compute_scalar();
void compute_vector();
~ComputeTempRotate() override;
void init() override;
void setup() override;
double compute_scalar() override;
void compute_vector() override;
void remove_bias(int, double *);
void remove_bias_thr(int, double *, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
void restore_bias_thr(int, double *, double *);
void remove_bias(int, double *) override;
void remove_bias_thr(int, double *, double *) override;
void remove_bias_all() override;
void restore_bias(int, double *) override;
void restore_bias_all() override;
void restore_bias_thr(int, double *, double *) override;
double memory_usage();
double memory_usage() override;
private:
double tfactor, masstotal;

View File

@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class ComputeTI : public Compute {
public:
ComputeTI(class LAMMPS *, int, char **);
~ComputeTI();
void init();
double compute_scalar();
~ComputeTI() override;
void init() override;
double compute_scalar() override;
private:
int nterms;

View File

@ -31,9 +31,9 @@ namespace LAMMPS_NS {
class ComputeFEP : public Compute {
public:
ComputeFEP(class LAMMPS *, int, char **);
~ComputeFEP();
void init();
void compute_vector();
~ComputeFEP() override;
void init() override;
void compute_vector() override;
private:
int npert;

View File

@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class ComputeContactAtom : public Compute {
public:
ComputeContactAtom(class LAMMPS *, int, char **);
~ComputeContactAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
~ComputeContactAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeFabric : public Compute {
public:
ComputeFabric(class LAMMPS *, int, char **);
~ComputeFabric();
void init();
void init_list(int, class NeighList *);
void compute_vector();
double compute_scalar();
~ComputeFabric() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_vector() override;
double compute_scalar() override;
private:
int ntensors, pstyle, cutstyle;

View File

@ -36,9 +36,9 @@ class ComputeAveSphereAtomKokkos : public ComputeAveSphereAtom {
typedef ArrayTypes<DeviceType> AT;
ComputeAveSphereAtomKokkos(class LAMMPS *, int, char **);
virtual ~ComputeAveSphereAtomKokkos();
void init();
void compute_peratom();
~ComputeAveSphereAtomKokkos() override;
void init() override;
void compute_peratom() override;
KOKKOS_INLINE_FUNCTION
void operator()(TagComputeAveSphereAtom, const int&) const;

View File

@ -38,9 +38,9 @@ class ComputeCoordAtomKokkos : public ComputeCoordAtom {
typedef ArrayTypes<DeviceType> AT;
ComputeCoordAtomKokkos(class LAMMPS *, int, char **);
virtual ~ComputeCoordAtomKokkos();
void init();
void compute_peratom();
~ComputeCoordAtomKokkos() override;
void init() override;
void compute_peratom() override;
enum {NONE,CUTOFF,ORIENT};
template<int CSTYLE, int NCOL>

View File

@ -67,9 +67,9 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom {
typedef int value_type;
ComputeOrientOrderAtomKokkos(class LAMMPS *, int, char **);
~ComputeOrientOrderAtomKokkos();
void init();
void compute_peratom();
~ComputeOrientOrderAtomKokkos() override;
void init() override;
void compute_peratom() override;
t_sna_1i d_qlist;
template<class TagStyle>
@ -127,7 +127,7 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom {
KOKKOS_INLINE_FUNCTION
double associated_legendre(int, int, double) const;
void init_clebsch_gordan();
void init_clebsch_gordan() override;
t_sna_1d d_cglist; // Clebsch-Gordan coeffs
};

View File

@ -76,11 +76,11 @@ class ComputeTempDeformKokkos: public ComputeTempDeform {
typedef ArrayTypes<DeviceType> AT;
ComputeTempDeformKokkos(class LAMMPS *, int, char **);
~ComputeTempDeformKokkos();
double compute_scalar();
void compute_vector();
void remove_bias_all();
void restore_bias_all();
~ComputeTempDeformKokkos() override;
double compute_scalar() override;
void compute_vector() override;
void remove_bias_all() override;
void restore_bias_all() override;
template<int RMASS>
KOKKOS_INLINE_FUNCTION

View File

@ -72,9 +72,9 @@ class ComputeTempKokkos : public ComputeTemp {
typedef ArrayTypes<DeviceType> AT;
ComputeTempKokkos(class LAMMPS *, int, char **);
virtual ~ComputeTempKokkos() {}
double compute_scalar();
void compute_vector();
double compute_scalar() override;
void compute_vector() override;
template<int RMASS>
KOKKOS_INLINE_FUNCTION

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDContactRadius : public Compute {
public:
ComputeSMDContactRadius(class LAMMPS *, int, char **);
~ComputeSMDContactRadius();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDContactRadius() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDDamage : public Compute {
public:
ComputeSMDDamage(class LAMMPS *, int, char **);
~ComputeSMDDamage();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDDamage() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDHourglassError : public Compute {
public:
ComputeSMDHourglassError(class LAMMPS *, int, char **);
~ComputeSMDHourglassError();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDHourglassError() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDInternalEnergy : public Compute {
public:
ComputeSMDInternalEnergy(class LAMMPS *, int, char **);
~ComputeSMDInternalEnergy();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDInternalEnergy() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDPlasticStrain : public Compute {
public:
ComputeSMDPlasticStrain(class LAMMPS *, int, char **);
~ComputeSMDPlasticStrain();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDPlasticStrain() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDPlasticStrainRate : public Compute {
public:
ComputeSMDPlasticStrainRate(class LAMMPS *, int, char **);
~ComputeSMDPlasticStrainRate();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDPlasticStrainRate() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDRho : public Compute {
public:
ComputeSMDRho(class LAMMPS *, int, char **);
~ComputeSMDRho();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDRho() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDTlsphDt : public Compute {
public:
ComputeSMDTlsphDt(class LAMMPS *, int, char **);
~ComputeSMDTlsphDt();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDTlsphDt() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDTLSPHNumNeighs : public Compute {
public:
ComputeSMDTLSPHNumNeighs(class LAMMPS *, int, char **);
~ComputeSMDTLSPHNumNeighs();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDTLSPHNumNeighs() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDTriangleVertices : public Compute {
public:
ComputeSMDTriangleVertices(class LAMMPS *, int, char **);
~ComputeSMDTriangleVertices();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDTriangleVertices() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMD_Ulsph_Effm : public Compute {
public:
ComputeSMD_Ulsph_Effm(class LAMMPS *, int, char **);
~ComputeSMD_Ulsph_Effm();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMD_Ulsph_Effm() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDULSPHNumNeighs : public Compute {
public:
ComputeSMDULSPHNumNeighs(class LAMMPS *, int, char **);
~ComputeSMDULSPHNumNeighs();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDULSPHNumNeighs() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,10 +38,10 @@ namespace LAMMPS_NS {
class ComputeSMDULSPHstrain : public Compute {
public:
ComputeSMDULSPHstrain(class LAMMPS *, int, char **);
~ComputeSMDULSPHstrain();
void init();
void compute_peratom();
double memory_usage();
~ComputeSMDULSPHstrain() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -38,11 +38,11 @@ namespace LAMMPS_NS {
class ComputeSMDVol : public Compute {
public:
ComputeSMDVol(class LAMMPS *, int, char **);
~ComputeSMDVol();
void init();
void compute_peratom();
double compute_scalar();
double memory_usage();
~ComputeSMDVol() override;
void init() override;
void compute_peratom() override;
double compute_scalar() override;
double memory_usage() override;
private:
int nmax;

View File

@ -29,13 +29,13 @@ namespace LAMMPS_NS {
class ComputeMesoNT : public Compute {
public:
ComputeMesoNT(class LAMMPS *, int, char **);
~ComputeMesoNT();
void init() {}
void compute_peratom();
double compute_scalar();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
~ComputeMesoNT() override;
void init() override {}
void compute_peratom() override;
double compute_scalar() override;
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
private:
int nmax;

View File

@ -31,18 +31,18 @@ namespace LAMMPS_NS {
class ComputeViscosityCos : public Compute {
public:
ComputeViscosityCos(class LAMMPS *, int, char **);
virtual ~ComputeViscosityCos();
void init() {}
void setup();
virtual double compute_scalar();
virtual void compute_vector();
~ComputeViscosityCos() override;
void init() override {}
void setup() override;
double compute_scalar() override;
void compute_vector() override;
void remove_bias(int, double *);
void remove_bias_thr(int, double *, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_thr(int, double *, double *);
void restore_bias_all();
void remove_bias(int, double *) override;
void remove_bias_thr(int, double *, double *) override;
void remove_bias_all() override;
void restore_bias(int, double *) override;
void restore_bias_thr(int, double *, double *) override;
void restore_bias_all() override;
protected:
double tfactor;

View File

@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class ComputeMLIAP : public Compute {
public:
ComputeMLIAP(class LAMMPS *, int, char **);
~ComputeMLIAP();
void init();
void init_list(int, class NeighList *);
void compute_array();
~ComputeMLIAP() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_array() override;
void generate_neigharrays();
void grow_neigharrays();
double memory_usage();
double memory_usage() override;
private:
double **mliaparray, **mliaparrayall;

View File

@ -23,7 +23,7 @@ class MLIAPData : protected Pointers {
public:
MLIAPData(class LAMMPS *, int, int *, class MLIAPModel *, class MLIAPDescriptor *,
class PairMLIAP * = nullptr);
~MLIAPData();
~MLIAPData() override;
void init();
void generate_neighdata(class NeighList *, int = 0, int = 0);

View File

@ -21,7 +21,7 @@ namespace LAMMPS_NS {
class MLIAPDescriptor : protected Pointers {
public:
MLIAPDescriptor(LAMMPS *);
virtual ~MLIAPDescriptor();
~MLIAPDescriptor() override;
virtual void compute_descriptors(class MLIAPData *) = 0;
virtual void compute_forces(class MLIAPData *) = 0;
virtual void compute_force_gradients(class MLIAPData *) = 0;

View File

@ -21,13 +21,13 @@ namespace LAMMPS_NS {
class MLIAPDescriptorSNAP : public MLIAPDescriptor {
public:
MLIAPDescriptorSNAP(LAMMPS *, char *);
virtual ~MLIAPDescriptorSNAP();
virtual void compute_descriptors(class MLIAPData *);
virtual void compute_forces(class MLIAPData *);
virtual void compute_force_gradients(class MLIAPData *);
virtual void compute_descriptor_gradients(class MLIAPData *);
virtual void init();
virtual double memory_usage();
~MLIAPDescriptorSNAP() override;
void compute_descriptors(class MLIAPData *) override;
void compute_forces(class MLIAPData *) override;
void compute_force_gradients(class MLIAPData *) override;
void compute_descriptor_gradients(class MLIAPData *) override;
void init() override;
double memory_usage() override;
double rcutfac;

View File

@ -21,7 +21,7 @@ namespace LAMMPS_NS {
class MLIAPModel : protected Pointers {
public:
MLIAPModel(LAMMPS *, char *);
virtual ~MLIAPModel();
~MLIAPModel() override;
void set_ndescriptors(int);
void set_nelements(int);
virtual int get_nparams() = 0;
@ -44,11 +44,11 @@ class MLIAPModel : protected Pointers {
class MLIAPModelSimple : public MLIAPModel {
public:
MLIAPModelSimple(LAMMPS *, char *);
~MLIAPModelSimple(){};
virtual double memory_usage();
~MLIAPModelSimple() override{};
double memory_usage() override;
protected:
virtual void read_coeffs(char *);
void read_coeffs(char *) override;
};
} // namespace LAMMPS_NS

View File

@ -21,12 +21,12 @@ namespace LAMMPS_NS {
class MLIAPModelLinear : public MLIAPModelSimple {
public:
MLIAPModelLinear(LAMMPS *, char * = nullptr);
~MLIAPModelLinear() = default;
virtual int get_nparams();
virtual int get_gamma_nnz(class MLIAPData *);
virtual void compute_gradients(class MLIAPData *);
virtual void compute_gradgrads(class MLIAPData *);
virtual void compute_force_gradients(class MLIAPData *);
int get_nparams() override;
int get_gamma_nnz(class MLIAPData *) override;
void compute_gradients(class MLIAPData *) override;
void compute_gradgrads(class MLIAPData *) override;
void compute_force_gradients(class MLIAPData *) override;
protected:
};

View File

@ -21,12 +21,12 @@ namespace LAMMPS_NS {
class MLIAPModelQuadratic : public MLIAPModelSimple {
public:
MLIAPModelQuadratic(LAMMPS *, char * = nullptr);
~MLIAPModelQuadratic() = default;
virtual int get_nparams();
virtual int get_gamma_nnz(class MLIAPData *);
virtual void compute_gradients(class MLIAPData *);
virtual void compute_gradgrads(class MLIAPData *);
virtual void compute_force_gradients(class MLIAPData *);
int get_nparams() override;
int get_gamma_nnz(class MLIAPData *) override;
void compute_gradients(class MLIAPData *) override;
void compute_gradgrads(class MLIAPData *) override;
void compute_force_gradients(class MLIAPData *) override;
protected:
};

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeSNAAtom : public Compute {
public:
ComputeSNAAtom(class LAMMPS *, int, char **);
~ComputeSNAAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
~ComputeSNAAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class ComputeSNADAtom : public Compute {
public:
ComputeSNADAtom(class LAMMPS *, int, char **);
~ComputeSNADAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
~ComputeSNADAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeSnap : public Compute {
public:
ComputeSnap(class LAMMPS *, int, char **);
~ComputeSnap();
void init();
void init_list(int, class NeighList *);
void compute_array();
double memory_usage();
~ComputeSnap() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_array() override;
double memory_usage() override;
private:
int natoms, nmax, size_peratom, lastcol;

View File

@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class ComputeSNAVAtom : public Compute {
public:
ComputeSNAVAtom(class LAMMPS *, int, char **);
~ComputeSNAVAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
~ComputeSNAVAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
private:
int nmax;

View File

@ -36,7 +36,7 @@ class SNA : protected Pointers {
SNA(LAMMPS *, double, int, double, int, int, int, int, int, int);
SNA(LAMMPS *lmp) : Pointers(lmp){};
~SNA();
~SNA() override;
void build_indexlist();
void init();
double memory_usage();

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeDamageAtom : public Compute {
public:
ComputeDamageAtom(class LAMMPS *, int, char **);
~ComputeDamageAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputeDamageAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeDilatationAtom : public Compute {
public:
ComputeDilatationAtom(class LAMMPS *, int, char **);
~ComputeDilatationAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputeDilatationAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputePlasticityAtom : public Compute {
public:
ComputePlasticityAtom(class LAMMPS *, int, char **);
~ComputePlasticityAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputePlasticityAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputePTMAtom : public Compute {
public:
ComputePTMAtom(class LAMMPS *, int, char **);
~ComputePTMAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
~ComputePTMAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -28,10 +28,10 @@ namespace LAMMPS_NS {
class ComputeSpecAtom : public Compute {
public:
ComputeSpecAtom(class LAMMPS *, int, char **);
~ComputeSpecAtom();
void init() {}
void compute_peratom();
double memory_usage();
~ComputeSpecAtom() override;
void init() override {}
void compute_peratom() override;
double memory_usage() override;
private:
int nvalues;

View File

@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class ComputeEventDisplace : public Compute {
public:
ComputeEventDisplace(class LAMMPS *, int, char **);
~ComputeEventDisplace();
void init();
double compute_scalar();
~ComputeEventDisplace() override;
void init() override;
double compute_scalar() override;
int all_events();
void reset_extra_compute_fix(const char *);
void reset_extra_compute_fix(const char *) override;
private:
int triclinic;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputePressureGrem : public ComputePressure {
public:
ComputePressureGrem(class LAMMPS *, int, char **);
virtual ~ComputePressureGrem();
virtual void init();
virtual double compute_scalar();
virtual void compute_vector();
~ComputePressureGrem() override;
void init() override;
double compute_scalar() override;
void compute_vector() override;
protected:
// Access to gREM fix scale factor

View File

@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class ComputeERotateRigid : public Compute {
public:
ComputeERotateRigid(class LAMMPS *, int, char **);
~ComputeERotateRigid();
void init();
double compute_scalar();
~ComputeERotateRigid() override;
void init() override;
double compute_scalar() override;
private:
int irfix;

View File

@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class ComputeKERigid : public Compute {
public:
ComputeKERigid(class LAMMPS *, int, char **);
~ComputeKERigid();
void init();
double compute_scalar();
~ComputeKERigid() override;
void init() override;
double compute_scalar() override;
private:
int irfix;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeRigidLocal : public Compute {
public:
ComputeRigidLocal(class LAMMPS *, int, char **);
~ComputeRigidLocal();
void init();
void compute_local();
double memory_usage();
~ComputeRigidLocal() override;
void init() override;
void compute_local() override;
double memory_usage() override;
private:
int nvalues;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeSPHEAtom : public Compute {
public:
ComputeSPHEAtom(class LAMMPS *, int, char **);
~ComputeSPHEAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputeSPHEAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeSPHRhoAtom : public Compute {
public:
ComputeSPHRhoAtom(class LAMMPS *, int, char **);
~ComputeSPHRhoAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputeSPHRhoAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeSPHTAtom : public Compute {
public:
ComputeSPHTAtom(class LAMMPS *, int, char **);
~ComputeSPHTAtom();
void init();
void compute_peratom();
double memory_usage();
~ComputeSPHTAtom() override;
void init() override;
void compute_peratom() override;
double memory_usage() override;
private:
int nmax;

View File

@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class ComputeSpin : public Compute {
public:
ComputeSpin(class LAMMPS *, int, char **);
~ComputeSpin();
void init();
void compute_vector();
~ComputeSpin() override;
void init() override;
void compute_vector() override;
private:
int pair_spin_flag; // magnetic pair flags

View File

@ -28,19 +28,19 @@ class ComputeForceTally : public Compute {
public:
ComputeForceTally(class LAMMPS *, int, char **);
virtual ~ComputeForceTally();
~ComputeForceTally() override;
void init();
void init() override;
double compute_scalar();
void compute_peratom();
double compute_scalar() override;
void compute_peratom() override;
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double);
void pair_setup_callback(int, int) override;
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double) override;
private:
bigint did_setup;

View File

@ -28,18 +28,18 @@ class ComputeHeatFluxTally : public Compute {
public:
ComputeHeatFluxTally(class LAMMPS *, int, char **);
virtual ~ComputeHeatFluxTally();
~ComputeHeatFluxTally() override;
void init();
void init() override;
void compute_vector();
void compute_vector() override;
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double);
void pair_setup_callback(int, int) override;
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double) override;
private:
bigint did_setup;

View File

@ -28,19 +28,19 @@ class ComputeHeatFluxVirialTally : public Compute {
public:
ComputeHeatFluxVirialTally(class LAMMPS *, int, char **);
virtual ~ComputeHeatFluxVirialTally();
~ComputeHeatFluxVirialTally() override;
void init();
void init() override;
double compute_scalar();
void compute_peratom();
double compute_scalar() override;
void compute_peratom() override;
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double);
void pair_setup_callback(int, int) override;
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double) override;
private:
bigint did_setup;

View File

@ -28,13 +28,13 @@ class ComputePEMolTally : public Compute {
public:
ComputePEMolTally(class LAMMPS *, int, char **);
virtual ~ComputePEMolTally();
~ComputePEMolTally() override;
void init();
void compute_vector();
void init() override;
void compute_vector() override;
void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double);
void pair_setup_callback(int, int) override;
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double) override;
private:
bigint did_setup;

View File

@ -28,19 +28,19 @@ class ComputePETally : public Compute {
public:
ComputePETally(class LAMMPS *, int, char **);
virtual ~ComputePETally();
~ComputePETally() override;
void init();
void init() override;
double compute_scalar();
void compute_peratom();
double compute_scalar() override;
void compute_peratom() override;
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double);
void pair_setup_callback(int, int) override;
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double) override;
private:
bigint did_setup;

View File

@ -28,19 +28,19 @@ class ComputeStressTally : public Compute {
public:
ComputeStressTally(class LAMMPS *, int, char **);
virtual ~ComputeStressTally();
~ComputeStressTally() override;
void init();
void init() override;
double compute_scalar();
void compute_peratom();
double compute_scalar() override;
void compute_peratom() override;
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
void pair_setup_callback(int, int);
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double);
void pair_setup_callback(int, int) override;
void pair_tally_callback(int, int, int, int, double, double, double, double, double, double) override;
private:
bigint did_setup;

View File

@ -29,10 +29,10 @@ namespace LAMMPS_NS {
class ComputePressureUef : public ComputePressure {
public:
ComputePressureUef(class LAMMPS *, int, char **);
virtual ~ComputePressureUef() {}
virtual void init();
virtual void compute_vector();
virtual double compute_scalar();
void init() override;
void compute_vector() override;
double compute_scalar() override;
void update_rot();
bool in_fix; //true if this compute is used in fix/nvt/npt

View File

@ -29,9 +29,9 @@ namespace LAMMPS_NS {
class ComputeTempUef : public ComputeTemp {
public:
ComputeTempUef(class LAMMPS *, int, char **);
virtual ~ComputeTempUef() {}
virtual void init();
virtual void compute_vector();
void init() override;
void compute_vector() override;
void yes_rot();
void no_rot();

View File

@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class ComputeAggregateAtom : public Compute {
public:
ComputeAggregateAtom(class LAMMPS *, int, char **);
~ComputeAggregateAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
~ComputeAggregateAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
double memory_usage() override;
private:
int nmax, commflag;

View File

@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class ComputeAngle : public Compute {
public:
ComputeAngle(class LAMMPS *, int, char **);
~ComputeAngle();
void init();
void compute_vector();
~ComputeAngle() override;
void init() override;
void compute_vector() override;
private:
int nsub;

View File

@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class ComputeAngleLocal : public Compute {
public:
ComputeAngleLocal(class LAMMPS *, int, char **);
~ComputeAngleLocal();
void init();
void compute_local();
double memory_usage();
~ComputeAngleLocal() override;
void init() override;
void compute_local() override;
double memory_usage() override;
private:
int nvalues, nvar, ncount, setflag, tflag;

View File

@ -27,17 +27,17 @@ namespace LAMMPS_NS {
class ComputeAngmomChunk : public Compute {
public:
ComputeAngmomChunk(class LAMMPS *, int, char **);
~ComputeAngmomChunk();
void init();
void compute_array();
~ComputeAngmomChunk() override;
void init() override;
void compute_array() override;
void lock_enable();
void lock_disable();
int lock_length();
void lock(class Fix *, bigint, bigint);
void unlock(class Fix *);
void lock_enable() override;
void lock_disable() override;
int lock_length() override;
void lock(class Fix *, bigint, bigint) override;
void unlock(class Fix *) override;
double memory_usage();
double memory_usage() override;
private:
int nchunk, maxchunk;

View File

@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class ComputeBond : public Compute {
public:
ComputeBond(class LAMMPS *, int, char **);
~ComputeBond();
void init();
void compute_vector();
~ComputeBond() override;
void init() override;
void compute_vector() override;
private:
int nsub;

View File

@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class ComputeBondLocal : public Compute {
public:
ComputeBondLocal(class LAMMPS *, int, char **);
~ComputeBondLocal();
void init();
void compute_local();
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
double memory_usage();
~ComputeBondLocal() override;
void init() override;
void compute_local() override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
double memory_usage() override;
private:
int nvalues, nvar, ncount, setflag;

Some files were not shown because too many files have changed in this diff Show More