diff --git a/src/.gitignore b/src/.gitignore index b2eafeec72..dab4225f44 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -123,8 +123,8 @@ /pair_eam_fs_apip.h /pair_eam_apip.cpp /pair_eam_apip.h -/pair_lambda_zone.cpp -/pair_lambda_zone.h +/pair_lambda_zone_apip.cpp +/pair_lambda_zone_apip.h /pair_pace_apip.cpp /pair_pace_apip.h /pair_pace_precise_apip.cpp diff --git a/src/APIP/fix_lambda_apip.cpp b/src/APIP/fix_lambda_apip.cpp index e0308535b0..2dac218707 100644 --- a/src/APIP/fix_lambda_apip.cpp +++ b/src/APIP/fix_lambda_apip.cpp @@ -253,9 +253,9 @@ void FixLambdaAPIP::init() if (!pair_tmp) error->all(FLERR, "fix lambda requires a `pair lambda_input`"); pair_lambda_input = (PairLambdaInput *) pair_tmp; // lambda/zone - pair_tmp = force->pair_match("lambda/zone", 1); + pair_tmp = force->pair_match("lambda/zone/apip", 1); if (!pair_tmp) error->all(FLERR, "fix lambda requires a `pair lambda`"); - pair_lambda_zone = (PairLambdaZone *) pair_tmp; + pair_lambda_zone = (PairLambdaZoneAPIP *) pair_tmp; if (force->pair->cutforce < cut_hi) error->all(FLERR, "fix lambda: cutoff of potential smaller than cutoff of switching region"); @@ -382,7 +382,7 @@ void FixLambdaAPIP::post_integrate() lambda[i] = lambda_const[i]; } - // set lambda_input_ta to own lambda for new lambda calculation with pair_lambda_zone.cpp + // set lambda_input_ta to own lambda for new lambda calculation with pair_lambda_zone_apip.cpp calculate_lambda_input_ta(); } diff --git a/src/APIP/fix_lambda_apip.h b/src/APIP/fix_lambda_apip.h index 1bb844d8c6..074181acb7 100644 --- a/src/APIP/fix_lambda_apip.h +++ b/src/APIP/fix_lambda_apip.h @@ -25,13 +25,13 @@ FixStyle(lambda/apip,FixLambdaAPIP); #include "fix.h" #include "pair_lambda_input.h" -#include "pair_lambda_zone.h" +#include "pair_lambda_zone_apip.h" namespace LAMMPS_NS { class FixLambdaAPIP : public Fix { friend class PairLambdaInput; - friend class PairLambdaZone; + friend class PairLambdaZoneAPIP; public: FixLambdaAPIP(class LAMMPS *, int, char **); @@ -54,7 +54,7 @@ class FixLambdaAPIP : public Fix { int comm_forward_flag; // flag that determines which variables are communicated in comm forward class PairLambdaInput *pair_lambda_input; - class PairLambdaZone *pair_lambda_zone; + class PairLambdaZoneAPIP *pair_lambda_zone; double cut_lo; ///< distance at which the cutoff function of the transition zone decays from 1 double cut_hi; ///< distance at which the cutoff function of the transition zone is 0 diff --git a/src/APIP/pair_lambda_zone.cpp b/src/APIP/pair_lambda_zone_apip.cpp similarity index 92% rename from src/APIP/pair_lambda_zone.cpp rename to src/APIP/pair_lambda_zone_apip.cpp index d88f8d2a0b..f8ac2fe0c9 100644 --- a/src/APIP/pair_lambda_zone.cpp +++ b/src/APIP/pair_lambda_zone_apip.cpp @@ -14,7 +14,7 @@ Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) ------------------------------------------------------------------------- */ -#include "pair_lambda_zone.h" +#include "pair_lambda_zone_apip.h" #include "atom.h" #include "error.h" @@ -27,7 +27,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLambdaZone::PairLambdaZone(LAMMPS *lmp) : +PairLambdaZoneAPIP::PairLambdaZoneAPIP(LAMMPS *lmp) : Pair(lmp), fix_lambda(nullptr), lambda_ta(nullptr), cut(nullptr) { // set defaults @@ -43,7 +43,7 @@ PairLambdaZone::PairLambdaZone(LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ -PairLambdaZone::~PairLambdaZone() +PairLambdaZoneAPIP::~PairLambdaZoneAPIP() { if (copymode) return; @@ -58,7 +58,7 @@ PairLambdaZone::~PairLambdaZone() } /* ---------------------------------------------------------------------- */ -void PairLambdaZone::coeff(int narg, char **arg) +void PairLambdaZoneAPIP::coeff(int narg, char **arg) { if (narg != 2) error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); @@ -83,7 +83,7 @@ void PairLambdaZone::coeff(int narg, char **arg) allocate all arrays ------------------------------------------------------------------------- */ -void PairLambdaZone::allocate() +void PairLambdaZoneAPIP::allocate() { allocated = 1; int n = atom->ntypes + 1; @@ -98,7 +98,7 @@ void PairLambdaZone::allocate() /* ---------------------------------------------------------------------- */ -void PairLambdaZone::compute(int eflag, int vflag) +void PairLambdaZoneAPIP::compute(int eflag, int vflag) { // basic stuff (see pair_zero) ev_init(eflag, vflag); @@ -111,7 +111,7 @@ void PairLambdaZone::compute(int eflag, int vflag) global settings ------------------------------------------------------------------------- */ -void PairLambdaZone::settings(int narg, char **arg) +void PairLambdaZoneAPIP::settings(int narg, char **arg) { // parse arguments if (narg != 1) error->all(FLERR, "pair_lambda_zone: expected 1 instead of {} arguments", narg); @@ -133,7 +133,7 @@ void PairLambdaZone::settings(int narg, char **arg) init specific to this pair style ------------------------------------------------------------------------- */ -void PairLambdaZone::init_style() +void PairLambdaZoneAPIP::init_style() { if (!atom->apip_lambda_input_ta_flag) error->all(FLERR, "pair_lambda_zone requires an atom style with lambda_input_ta"); @@ -165,7 +165,7 @@ void PairLambdaZone::init_style() init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairLambdaZone::init_one(int i, int j) +double PairLambdaZoneAPIP::init_one(int i, int j) { if (setflag[i][j] == 0) { cut[i][j] = mix_distance(cut[i][i], cut[j][j]); } return cut[i][j]; @@ -178,7 +178,7 @@ double PairLambdaZone::init_one(int i, int j) * output: lambda_input_ta of own particles */ -void PairLambdaZone::calculate_lambda() +void PairLambdaZoneAPIP::calculate_lambda() { double timer_start = platform::walltime(); @@ -267,7 +267,7 @@ void PairLambdaZone::calculate_lambda() // similar to cutoff_func_poly in ace_radial.cpp // compare Phys Rev Mat 6, 013804 (2022) APPENDIX C: RADIAL AND CUTOFF FUNCTIONS 2. Cutoff function // the first two derivatives of the switching function lambda vanishes at the boundaries of the switching region -double PairLambdaZone::switching_function_poly_distance(double input) +double PairLambdaZoneAPIP::switching_function_poly_distance(double input) { // calculate lambda if (input <= cut_lo) { @@ -284,7 +284,7 @@ double PairLambdaZone::switching_function_poly_distance(double input) set return values for timers and counted particles ------------------------------------------------------------------------- */ -void PairLambdaZone::calculate_time_per_atom() +void PairLambdaZoneAPIP::calculate_time_per_atom() { if (n_calculations > 0) time_per_atom = timer / n_calculations; @@ -298,10 +298,10 @@ void PairLambdaZone::calculate_time_per_atom() /* ---------------------------------------------------------------------- */ -void *PairLambdaZone::extract(const char *str, int &dim) +void *PairLambdaZoneAPIP::extract(const char *str, int &dim) { dim = 0; - if (strcmp(str, "lambda_zone:time_per_atom") == 0) { + if (strcmp(str, "lambda_zone/apip:time_per_atom") == 0) { calculate_time_per_atom(); return (void *) &time_per_atom; } diff --git a/src/APIP/pair_lambda_zone.h b/src/APIP/pair_lambda_zone_apip.h similarity index 91% rename from src/APIP/pair_lambda_zone.h rename to src/APIP/pair_lambda_zone_apip.h index 3ccde0fc4e..0a3802fd40 100644 --- a/src/APIP/pair_lambda_zone.h +++ b/src/APIP/pair_lambda_zone_apip.h @@ -16,24 +16,24 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lambda/zone,PairLambdaZone); +PairStyle(lambda/zone/apip,PairLambdaZoneAPIP); // clang-format on #else -#ifndef LMP_PAIR_LAMBDA_ZONE_H -#define LMP_PAIR_LAMBDA_ZONE_H +#ifndef LMP_PAIR_LAMBDA_ZONE_APIP_H +#define LMP_PAIR_LAMBDA_ZONE_APIP_H #include "fix.h" #include "pair.h" namespace LAMMPS_NS { -class PairLambdaZone : public Pair { +class PairLambdaZoneAPIP : public Pair { friend class FixLambdaAPIP; public: - PairLambdaZone(class LAMMPS *); - ~PairLambdaZone() override; + PairLambdaZoneAPIP(class LAMMPS *); + ~PairLambdaZoneAPIP() override; void compute(int, int) override; void settings(int, char **) override; void coeff(int, char **) override;