diff --git a/src/.gitignore b/src/.gitignore index dab4225f44..d148466fce 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -115,10 +115,10 @@ /fix_lambda_apip.h /fix_lambda_thermostat_apip.cpp /fix_lambda_thermostat_apip.h -/pair_lambda_input.cpp -/pair_lambda_input.h -/pair_lambda_input_csp.cpp -/pair_lambda_input_csp.h +/pair_lambda_input_apip.cpp +/pair_lambda_input_apip.h +/pair_lambda_input_csp_apip.cpp +/pair_lambda_input_csp_apip.h /pair_eam_fs_apip.cpp /pair_eam_fs_apip.h /pair_eam_apip.cpp diff --git a/src/APIP/fix_atom_weight_apip.cpp b/src/APIP/fix_atom_weight_apip.cpp index a9b99157d6..e06f983bfe 100644 --- a/src/APIP/fix_atom_weight_apip.cpp +++ b/src/APIP/fix_atom_weight_apip.cpp @@ -77,15 +77,15 @@ FixAtomWeightAPIP::FixAtomWeightAPIP(LAMMPS *lmp, int narg, char **arg) : avg_time_atom[1] = time_complex_atom; } - if (strcmp(arg[6], "lambda_input") == 0) { - time_group_extract_name = utils::strdup("lambda_input:time_per_atom"); + if (strcmp(arg[6], "lambda/input") == 0) { + time_group_extract_name = utils::strdup("lambda/input/apip:time_per_atom"); } else { time_group_atom = utils::numeric(FLERR, arg[6], false, lmp); avg_time_atom[2] = time_group_atom; } if (strcmp(arg[7], "lambda/zone") == 0) { - time_lambda_extract_name = utils::strdup("lambda_zone:time_per_atom"); + time_lambda_extract_name = utils::strdup("lambda/zone/apip:time_per_atom"); } else { time_lambda_atom = utils::numeric(FLERR, arg[7], false, lmp); avg_time_atom[3] = time_lambda_atom; diff --git a/src/APIP/fix_lambda_apip.cpp b/src/APIP/fix_lambda_apip.cpp index 2dac218707..8773a878a1 100644 --- a/src/APIP/fix_lambda_apip.cpp +++ b/src/APIP/fix_lambda_apip.cpp @@ -249,9 +249,9 @@ void FixLambdaAPIP::init() Pair *pair_tmp; // lambda_input - pair_tmp = force->pair_match("lambda_input/", 0); + pair_tmp = force->pair_match("lambda/input/", 0); if (!pair_tmp) error->all(FLERR, "fix lambda requires a `pair lambda_input`"); - pair_lambda_input = (PairLambdaInput *) pair_tmp; + pair_lambda_input = (PairLambdaInputAPIP *) pair_tmp; // lambda/zone pair_tmp = force->pair_match("lambda/zone/apip", 1); if (!pair_tmp) error->all(FLERR, "fix lambda requires a `pair lambda`"); diff --git a/src/APIP/fix_lambda_apip.h b/src/APIP/fix_lambda_apip.h index 074181acb7..985ca72613 100644 --- a/src/APIP/fix_lambda_apip.h +++ b/src/APIP/fix_lambda_apip.h @@ -24,13 +24,13 @@ FixStyle(lambda/apip,FixLambdaAPIP); #define LMP_FIX_LAMBDA_APIP_H #include "fix.h" -#include "pair_lambda_input.h" +#include "pair_lambda_input_apip.h" #include "pair_lambda_zone_apip.h" namespace LAMMPS_NS { class FixLambdaAPIP : public Fix { - friend class PairLambdaInput; + friend class PairLambdaInputAPIP; friend class PairLambdaZoneAPIP; public: @@ -53,7 +53,7 @@ class FixLambdaAPIP : public Fix { enum { FORWARD_MAX, FORWARD_TA }; int comm_forward_flag; // flag that determines which variables are communicated in comm forward - class PairLambdaInput *pair_lambda_input; + class PairLambdaInputAPIP *pair_lambda_input; class PairLambdaZoneAPIP *pair_lambda_zone; double cut_lo; ///< distance at which the cutoff function of the transition zone decays from 1 diff --git a/src/APIP/pair_lambda_input.cpp b/src/APIP/pair_lambda_input_apip.cpp similarity index 88% rename from src/APIP/pair_lambda_input.cpp rename to src/APIP/pair_lambda_input_apip.cpp index 112984120c..3eab8d6caa 100644 --- a/src/APIP/pair_lambda_input.cpp +++ b/src/APIP/pair_lambda_input_apip.cpp @@ -14,7 +14,7 @@ Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) ------------------------------------------------------------------------- */ -#include "pair_lambda_input.h" +#include "pair_lambda_input_apip.h" #include "atom.h" #include "comm.h" @@ -30,7 +30,7 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLambdaInput::PairLambdaInput(LAMMPS *lmp) : Pair(lmp), fix_lambda(nullptr), cut(nullptr) +PairLambdaInputAPIP::PairLambdaInputAPIP(LAMMPS *lmp) : Pair(lmp), fix_lambda(nullptr), cut(nullptr) { cut_global = -1; @@ -42,7 +42,7 @@ PairLambdaInput::PairLambdaInput(LAMMPS *lmp) : Pair(lmp), fix_lambda(nullptr), /* ---------------------------------------------------------------------- */ -PairLambdaInput::~PairLambdaInput() +PairLambdaInputAPIP::~PairLambdaInputAPIP() { if (copymode) return; @@ -55,7 +55,7 @@ PairLambdaInput::~PairLambdaInput() } /* ---------------------------------------------------------------------- */ -void PairLambdaInput::coeff(int narg, char **arg) +void PairLambdaInputAPIP::coeff(int narg, char **arg) { if (narg != 2) error->all(FLERR, "Incorrect args for pair coefficients"); if (!allocated) allocate(); @@ -80,7 +80,7 @@ void PairLambdaInput::coeff(int narg, char **arg) allocate all arrays ------------------------------------------------------------------------- */ -void PairLambdaInput::allocate() +void PairLambdaInputAPIP::allocate() { allocated = 1; int n = atom->ntypes + 1; @@ -95,7 +95,7 @@ void PairLambdaInput::allocate() /* ---------------------------------------------------------------------- */ -void PairLambdaInput::compute(int eflag, int vflag) +void PairLambdaInputAPIP::compute(int eflag, int vflag) { // basic stuff (see pair_zero) ev_init(eflag, vflag); @@ -114,7 +114,7 @@ void PairLambdaInput::compute(int eflag, int vflag) global settings ------------------------------------------------------------------------- */ -void PairLambdaInput::settings(int narg, char **arg) +void PairLambdaInputAPIP::settings(int narg, char **arg) { if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style lambda_input", error); @@ -133,7 +133,7 @@ void PairLambdaInput::settings(int narg, char **arg) init specific to this pair style ------------------------------------------------------------------------- */ -void PairLambdaInput::init_style() +void PairLambdaInputAPIP::init_style() { if (!atom->apip_lambda_input_flag) error->all(FLERR, "pair_lambda input requires an atom style with lambda_input"); @@ -158,7 +158,7 @@ void PairLambdaInput::init_style() init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairLambdaInput::init_one(int i, int j) +double PairLambdaInputAPIP::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]; @@ -170,7 +170,7 @@ double PairLambdaInput::init_one(int i, int j) * fix atom_weight/apip. */ -int PairLambdaInput::calculate_lambda_input() +int PairLambdaInputAPIP::calculate_lambda_input() { int i, ii, inum; int *ilist; @@ -193,7 +193,7 @@ int PairLambdaInput::calculate_lambda_input() set return values for timers and counted particles ------------------------------------------------------------------------- */ -void PairLambdaInput::calculate_time_per_atom() +void PairLambdaInputAPIP::calculate_time_per_atom() { if (n_calculations > 0) time_per_atom = timer / n_calculations; @@ -207,10 +207,10 @@ void PairLambdaInput::calculate_time_per_atom() /* ---------------------------------------------------------------------- */ -void *PairLambdaInput::extract(const char *str, int &dim) +void *PairLambdaInputAPIP::extract(const char *str, int &dim) { dim = 0; - if (strcmp(str, "lambda_input:time_per_atom") == 0) { + if (strcmp(str, "lambda_input/apip:time_per_atom") == 0) { calculate_time_per_atom(); return (void *) &time_per_atom; } diff --git a/src/APIP/pair_lambda_input.h b/src/APIP/pair_lambda_input_apip.h similarity index 88% rename from src/APIP/pair_lambda_input.h rename to src/APIP/pair_lambda_input_apip.h index e6b38c8d6d..c218ed01c0 100644 --- a/src/APIP/pair_lambda_input.h +++ b/src/APIP/pair_lambda_input_apip.h @@ -16,24 +16,24 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lambda_input,PairLambdaInput); +PairStyle(lambda/input/apip,PairLambdaInputAPIP); // clang-format on #else -#ifndef LMP_PAIR_LAMBDA_INPUT_H -#define LMP_PAIR_LAMBDA_INPUT_H +#ifndef LMP_PAIR_LAMBDA_INPUT_APIP_H +#define LMP_PAIR_LAMBDA_INPUT_APIP_H #include "fix_lambda_apip.h" #include "pair.h" namespace LAMMPS_NS { -class PairLambdaInput : public Pair { +class PairLambdaInputAPIP : public Pair { friend class FixLambdaAPIP; public: - PairLambdaInput(class LAMMPS *); - ~PairLambdaInput() override; + PairLambdaInputAPIP(class LAMMPS *); + ~PairLambdaInputAPIP() override; void compute(int, int) override; virtual void settings(int, char **) override; void coeff(int, char **) override; diff --git a/src/APIP/pair_lambda_input_csp.cpp b/src/APIP/pair_lambda_input_csp_apip.cpp similarity index 94% rename from src/APIP/pair_lambda_input_csp.cpp rename to src/APIP/pair_lambda_input_csp_apip.cpp index 82a4bd8986..5f921148b3 100644 --- a/src/APIP/pair_lambda_input_csp.cpp +++ b/src/APIP/pair_lambda_input_csp_apip.cpp @@ -14,7 +14,7 @@ Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) ------------------------------------------------------------------------- */ -#include "pair_lambda_input_csp.h" +#include "pair_lambda_input_csp_apip.h" #include "atom.h" #include "error.h" @@ -25,8 +25,8 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ -PairLambdaInputCsp::PairLambdaInputCsp(LAMMPS *lmp) : - PairLambdaInput(lmp), distsq(nullptr), nearest(nullptr) +PairLambdaInputCSPAPIP::PairLambdaInputCSPAPIP(LAMMPS *lmp) : + PairLambdaInputAPIP(lmp), distsq(nullptr), nearest(nullptr) { // set defaults nnn = 0; @@ -37,7 +37,7 @@ PairLambdaInputCsp::PairLambdaInputCsp(LAMMPS *lmp) : /* ---------------------------------------------------------------------- */ -PairLambdaInputCsp::~PairLambdaInputCsp() +PairLambdaInputCSPAPIP::~PairLambdaInputCSPAPIP() { if (copymode) return; @@ -49,7 +49,7 @@ PairLambdaInputCsp::~PairLambdaInputCsp() global settings ------------------------------------------------------------------------- */ -void PairLambdaInputCsp::settings(int narg, char **arg) +void PairLambdaInputCSPAPIP::settings(int narg, char **arg) { double cut_csp = 5; @@ -103,7 +103,7 @@ void PairLambdaInputCsp::settings(int narg, char **arg) * fix atom_weight/apip. */ -int PairLambdaInputCsp::calculate_lambda_input() +int PairLambdaInputCSPAPIP::calculate_lambda_input() { int i, j, k, ii, jj, kk, n, n_cutoff, inum, jnum; double xtmp, ytmp, ztmp, delx, dely, delz, rsq, value; @@ -224,7 +224,7 @@ int PairLambdaInputCsp::calculate_lambda_input() 2nd routine sorts auxiliary array at same time ------------------------------------------------------------------------- */ -void PairLambdaInputCsp::select(int k, int n, double *arr) +void PairLambdaInputCSPAPIP::select(int k, int n, double *arr) { int i, ir, j, l, mid; double a; @@ -263,7 +263,7 @@ void PairLambdaInputCsp::select(int k, int n, double *arr) /* ---------------------------------------------------------------------- */ -void PairLambdaInputCsp::select2(int k, int n, double *arr, int *iarr) +void PairLambdaInputCSPAPIP::select2(int k, int n, double *arr, int *iarr) { int i, ir, j, l, mid, ia, itmp; double a; diff --git a/src/APIP/pair_lambda_input_csp.h b/src/APIP/pair_lambda_input_csp_apip.h similarity index 83% rename from src/APIP/pair_lambda_input_csp.h rename to src/APIP/pair_lambda_input_csp_apip.h index 5dd8c5f50d..311c00ca7c 100644 --- a/src/APIP/pair_lambda_input_csp.h +++ b/src/APIP/pair_lambda_input_csp_apip.h @@ -16,22 +16,22 @@ #ifdef PAIR_CLASS // clang-format off -PairStyle(lambda_input/csp,PairLambdaInputCsp); +PairStyle(lambda/input/csp/apip,PairLambdaInputCSPAPIP); // clang-format on #else -#ifndef LMP_PAIR_LAMBDA_INPUT_CSP_H -#define LMP_PAIR_LAMBDA_INPUT_CSP_H +#ifndef LMP_PAIR_LAMBDA_INPUT_CSP_APIP_H +#define LMP_PAIR_LAMBDA_INPUT_CSP_APIP_H -#include "pair_lambda_input.h" +#include "pair_lambda_input_apip.h" namespace LAMMPS_NS { -class PairLambdaInputCsp : virtual public PairLambdaInput { +class PairLambdaInputCSPAPIP : virtual public PairLambdaInputAPIP { public: - PairLambdaInputCsp(class LAMMPS *); - ~PairLambdaInputCsp(); + PairLambdaInputCSPAPIP(class LAMMPS *); + ~PairLambdaInputCSPAPIP(); void settings(int, char **) override; protected: