pair_style lambda/zone -> pair_style lambda/zone/apip

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_apip.cpp
-/pair_lambda_zone.h
+/pair_lambda_zone_apip.h
 /pair_pace_apip.cpp
 /pair_pace_apip.h
 /pair_pace_precise_apip.cpp

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();
 }
 

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

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;
   }

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
+#ifndef LMP_PAIR_LAMBDA_ZONE_APIP_H
-#define LMP_PAIR_LAMBDA_ZONE_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 *);
+  PairLambdaZoneAPIP(class LAMMPS *);
-  ~PairLambdaZone() override;
+  ~PairLambdaZoneAPIP() override;
   void compute(int, int) override;
   void settings(int, char **) override;
   void coeff(int, char **) override;