Apply override to Compute classes
This commit is contained in:
@ -27,8 +27,8 @@ namespace LAMMPS_NS {
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class ComputeERotateAsphere : public Compute {
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public:
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ComputeERotateAsphere(class LAMMPS *, int, char **);
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void init();
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double compute_scalar();
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void init() override;
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double compute_scalar() override;
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private:
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double pfactor;
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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
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class ComputeTempAsphere : public Compute {
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public:
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ComputeTempAsphere(class LAMMPS *, int, char **);
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~ComputeTempAsphere();
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void init();
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void setup();
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double compute_scalar();
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void compute_vector();
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~ComputeTempAsphere() override;
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void init() override;
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void setup() override;
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double compute_scalar() override;
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void compute_vector() override;
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void remove_bias(int, double *);
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void restore_bias(int, double *);
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void remove_bias_thr(int, double *, double *);
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void restore_bias_thr(int, double *, double *);
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void remove_bias(int, double *) override;
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void restore_bias(int, double *) override;
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void remove_bias_thr(int, double *, double *) override;
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void restore_bias_thr(int, double *, double *) override;
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private:
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int mode;
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@ -38,11 +38,11 @@ const int NUM_CUBIC_SPLINE_COLUMNS = 5; // cubic spline columns passed to co
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class ComputePressureBocs : public Compute {
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public:
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ComputePressureBocs(class LAMMPS *, int, char **);
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virtual ~ComputePressureBocs();
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virtual void init();
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virtual double compute_scalar();
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virtual void compute_vector();
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void reset_extra_compute_fix(const char *);
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~ComputePressureBocs() override;
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void init() override;
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double compute_scalar() override;
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void compute_vector() override;
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void reset_extra_compute_fix(const char *) override;
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double compute_cg_scalar();
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double get_cg_p_corr(int, double *, int, double, double);
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class ComputeBodyLocal : public Compute {
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public:
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ComputeBodyLocal(class LAMMPS *, int, char **);
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~ComputeBodyLocal();
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void init();
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void compute_local();
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double memory_usage();
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~ComputeBodyLocal() override;
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void init() override;
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void compute_local() override;
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double memory_usage() override;
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private:
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int nvalues;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class ComputeTempBody : public Compute {
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public:
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ComputeTempBody(class LAMMPS *, int, char **);
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~ComputeTempBody();
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void init();
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void setup();
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double compute_scalar();
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void compute_vector();
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~ComputeTempBody() override;
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void init() override;
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void setup() override;
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double compute_scalar() override;
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void compute_vector() override;
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void remove_bias(int, double *);
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void restore_bias(int, double *);
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void remove_bias(int, double *) override;
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void restore_bias(int, double *) override;
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private:
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int mode;
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@ -27,21 +27,21 @@ namespace LAMMPS_NS {
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class ComputeTempCS : public Compute {
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public:
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ComputeTempCS(class LAMMPS *, int, char **);
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~ComputeTempCS();
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void init();
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void setup();
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double compute_scalar();
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void compute_vector();
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double memory_usage();
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~ComputeTempCS() override;
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void init() override;
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void setup() override;
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double compute_scalar() override;
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void compute_vector() override;
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double memory_usage() override;
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void remove_bias(int, double *);
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void remove_bias_all();
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void reapply_bias_all();
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void restore_bias(int, double *);
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void restore_bias_all();
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void remove_bias(int, double *) override;
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void remove_bias_all() override;
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void reapply_bias_all() override;
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void restore_bias(int, double *) override;
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void restore_bias_all() override;
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int pack_reverse_comm(int, int, double *);
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void unpack_reverse_comm(int, int *, double *);
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int pack_reverse_comm(int, int, double *) override;
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void unpack_reverse_comm(int, int *, double *) override;
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private:
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int groupbit_c, groupbit_s;
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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
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class ComputeEfieldAtom : public Compute {
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public:
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ComputeEfieldAtom(class LAMMPS *, int, char **);
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~ComputeEfieldAtom();
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void init();
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void setup();
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void compute_peratom();
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int pack_reverse_comm(int, int, double *);
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void unpack_reverse_comm(int, int *, double *);
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double memory_usage();
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~ComputeEfieldAtom() override;
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void init() override;
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void setup() override;
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void compute_peratom() override;
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int pack_reverse_comm(int, int, double *) override;
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void unpack_reverse_comm(int, int *, double *) override;
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double memory_usage() override;
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private:
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int pairflag;
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class ComputeSAED : public Compute {
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public:
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ComputeSAED(class LAMMPS *, int, char **);
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~ComputeSAED();
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void init();
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void compute_vector();
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double memory_usage();
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~ComputeSAED() override;
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void init() override;
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void compute_vector() override;
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double memory_usage() override;
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//testing
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double saed_var[10];
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class ComputeXRD : public Compute {
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public:
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ComputeXRD(class LAMMPS *, int, char **);
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~ComputeXRD();
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void init();
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void compute_array();
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double memory_usage();
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~ComputeXRD() override;
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void init() override;
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void compute_array() override;
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double memory_usage() override;
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private:
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int me;
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class ComputeEDPDTempAtom : public Compute {
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public:
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ComputeEDPDTempAtom(class LAMMPS *, int, char **);
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~ComputeEDPDTempAtom();
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void init();
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void compute_peratom();
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double memory_usage();
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~ComputeEDPDTempAtom() override;
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void init() override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nmax;
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class ComputeTDPDCCAtom : public Compute {
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public:
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ComputeTDPDCCAtom(class LAMMPS *, int, char **);
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~ComputeTDPDCCAtom();
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void init();
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void compute_peratom();
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double memory_usage();
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~ComputeTDPDCCAtom() override;
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void init() override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nmax;
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
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class ComputeDpd : public Compute {
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public:
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ComputeDpd(class LAMMPS *, int, char **);
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~ComputeDpd();
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void init() {}
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void compute_vector();
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~ComputeDpd() override;
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void init() override {}
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void compute_vector() override;
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private:
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double *dpdU;
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class ComputeDpdAtom : public Compute {
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public:
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ComputeDpdAtom(class LAMMPS *, int, char **);
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~ComputeDpdAtom();
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void init();
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void compute_peratom();
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double memory_usage();
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~ComputeDpdAtom() override;
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void init() override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nmax;
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
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class ComputeTempDrude : public Compute {
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public:
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ComputeTempDrude(class LAMMPS *, int, char **);
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~ComputeTempDrude();
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void init();
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void setup();
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void compute_vector();
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double compute_scalar();
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~ComputeTempDrude() override;
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void init() override;
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void setup() override;
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void compute_vector() override;
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double compute_scalar() override;
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int modify_param(int, char **);
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private:
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class ComputeKEAtomEff : public Compute {
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public:
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ComputeKEAtomEff(class LAMMPS *, int, char **);
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~ComputeKEAtomEff();
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void init();
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void compute_peratom();
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double memory_usage();
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~ComputeKEAtomEff() override;
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void init() override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nmax;
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@ -27,9 +27,8 @@ namespace LAMMPS_NS {
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class ComputeKEEff : public Compute {
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public:
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ComputeKEEff(class LAMMPS *, int, char **);
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~ComputeKEEff(){};
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void init();
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double compute_scalar();
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void init() override;
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double compute_scalar() override;
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private:
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double pfactor;
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@ -27,17 +27,17 @@ namespace LAMMPS_NS {
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class ComputeTempDeformEff : public Compute {
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public:
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ComputeTempDeformEff(class LAMMPS *, int, char **);
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virtual ~ComputeTempDeformEff();
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void init();
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void setup();
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virtual double compute_scalar();
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virtual void compute_vector();
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~ComputeTempDeformEff() override;
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void init() override;
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void setup() override;
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double compute_scalar() override;
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void compute_vector() override;
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void remove_bias(int, double *);
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void remove_bias_all();
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void restore_bias(int, double *);
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void restore_bias_all();
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double memory_usage();
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void remove_bias(int, double *) override;
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void remove_bias_all() override;
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void restore_bias(int, double *) override;
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void restore_bias_all() override;
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double memory_usage() override;
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protected:
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double tfactor;
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
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class ComputeTempEff : public Compute {
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public:
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ComputeTempEff(class LAMMPS *, int, char **);
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virtual ~ComputeTempEff();
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void init() {}
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void setup();
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double compute_scalar();
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void compute_vector();
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~ComputeTempEff() override;
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void init() override {}
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void setup() override;
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double compute_scalar() override;
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void compute_vector() override;
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private:
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double tfactor;
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
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class ComputeTempRegionEff : public Compute {
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public:
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ComputeTempRegionEff(class LAMMPS *, int, char **);
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virtual ~ComputeTempRegionEff();
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void init();
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void setup();
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virtual double compute_scalar();
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virtual void compute_vector();
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~ComputeTempRegionEff() override;
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void init() override;
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void setup() override;
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double compute_scalar() override;
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void compute_vector() override;
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void dof_remove_pre();
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int dof_remove(int);
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void remove_bias(int, double *);
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void remove_bias_all();
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void restore_bias(int, double *);
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void restore_bias_all();
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double memory_usage();
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void dof_remove_pre() override;
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int dof_remove(int) override;
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void remove_bias(int, double *) override;
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void remove_bias_all() override;
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void restore_bias(int, double *) override;
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void restore_bias_all() override;
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double memory_usage() override;
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protected:
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int iregion;
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
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class ComputeAcklandAtom : public Compute {
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public:
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ComputeAcklandAtom(class LAMMPS *, int, char **);
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~ComputeAcklandAtom();
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void init();
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void init_list(int, class NeighList *);
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void compute_peratom();
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double memory_usage();
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~ComputeAcklandAtom() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nmax, maxneigh, legacy;
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class ComputeADF : public Compute {
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public:
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ComputeADF(class LAMMPS *, int, char **);
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~ComputeADF();
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void init();
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void init_list(int, class NeighList *);
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void compute_array();
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~ComputeADF() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_array() override;
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private:
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int nbin; // # of adf bins
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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
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class ComputeAveSphereAtom : public Compute {
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public:
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ComputeAveSphereAtom(class LAMMPS *, int, char **);
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virtual ~ComputeAveSphereAtom();
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virtual void init();
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void init_list(int, class NeighList *);
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virtual void compute_peratom();
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int pack_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_comm(int, int, double *);
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double memory_usage();
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~ComputeAveSphereAtom() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_peratom() override;
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int pack_forward_comm(int, int *, double *, int, int *) override;
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void unpack_forward_comm(int, int, double *) override;
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double memory_usage() override;
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protected:
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int nmax;
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
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class ComputeBasalAtom : public Compute {
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public:
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ComputeBasalAtom(class LAMMPS *, int, char **);
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~ComputeBasalAtom();
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void init();
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void init_list(int, class NeighList *);
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void compute_peratom();
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double memory_usage();
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~ComputeBasalAtom() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nmax, maxneigh;
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
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class ComputeCNPAtom : public Compute {
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public:
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ComputeCNPAtom(class LAMMPS *, int, char **);
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~ComputeCNPAtom();
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void init();
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void init_list(int, class NeighList *);
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void compute_peratom();
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double memory_usage();
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~ComputeCNPAtom() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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//revise
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
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class ComputeEntropyAtom : public Compute {
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public:
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ComputeEntropyAtom(class LAMMPS *, int, char **);
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~ComputeEntropyAtom();
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void init();
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void init_list(int, class NeighList *);
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void compute_peratom();
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double memory_usage();
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~ComputeEntropyAtom() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nmax, maxneigh, nbin;
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@ -29,9 +29,9 @@ class ComputeGyrationShape : public Compute {
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char *id_gyration; // fields accessed by other classes
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ComputeGyrationShape(class LAMMPS *, int, char **);
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~ComputeGyrationShape();
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void init();
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void compute_vector();
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~ComputeGyrationShape() override;
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void init() override;
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void compute_vector() override;
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private:
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||||
class Compute *c_gyration;
|
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@ -29,14 +29,14 @@ class ComputeGyrationShapeChunk : public Compute {
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char *id_gyration_chunk; // fields accessed by other classes
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|
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ComputeGyrationShapeChunk(class LAMMPS *, int, char **);
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~ComputeGyrationShapeChunk();
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void init();
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void setup();
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void compute_array();
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||||
~ComputeGyrationShapeChunk() override;
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||||
void init() override;
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||||
void setup() override;
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||||
void compute_array() override;
|
||||
|
||||
int lock_length();
|
||||
int lock_length() override;
|
||||
|
||||
double memory_usage();
|
||||
double memory_usage() override;
|
||||
|
||||
private:
|
||||
int current_nchunks, former_nchunks;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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();
|
||||
|
||||
@ -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();
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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>
|
||||
|
||||
@ -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
|
||||
};
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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);
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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:
|
||||
};
|
||||
|
||||
@ -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:
|
||||
};
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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();
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
@ -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();
|
||||
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
Reference in New Issue
Block a user