move diamflag from fix adapt and adapt/fep to base class for cleaner code

src/BPM/atom_vec_bpm_sphere.cpp

@@ -17,7 +17,6 @@
 #include "comm.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_adapt.h"
 #include "math_const.h"
 #include "modify.h"
 
@@ -99,14 +98,9 @@ void AtomVecBPMSphere::init()
   // check if optional radvary setting should have been set to 1
 
   for (auto ifix : modify->get_fix_by_style("^adapt")) {
-    if (radvary == 0) {
+    if (ifix->diam_flag && (radvary == 0))
-      if ((strcmp(ifix->style, "adapt") == 0) && (dynamic_cast<FixAdapt *>(ifix)->diamflag))
+      error->all(FLERR, "Fix {} changes atom radii but atom_style bpm/sphere is not dynamic",
-        error->all(FLERR, "Fix adapt changes atom radii but atom_style bpm/sphere is not dynamic");
+        ifix->style);
-      // cannot properly check for fix adapt/fep since its header is optional
-      if ((strcmp(ifix->style, "adapt/fep") == 0) && (comm->me == 0))
-        error->warning(
-            FLERR, "Fix adapt/fep may change atom radii but atom_style bpm/sphere is not dynamic");
-    }
   }
 }
 

src/FEP/fix_adapt_fep.cpp

@@ -82,7 +82,6 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
   // parse keywords
 
   nadapt = 0;
-  diamflag = 0;
   chgflag = 0;
 
   iarg = 4;
@@ -114,7 +113,7 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
       adapt[nadapt].which = ATOM;
       if (strcmp(arg[iarg+1],"diameter") == 0) {
         adapt[nadapt].aparam = DIAMETER;
-        diamflag = 1;
+        diam_flag = 1;
       } else if (strcmp(arg[iarg+1],"charge") == 0) {
         adapt[nadapt].aparam = CHARGE;
         chgflag = 1;
@@ -201,7 +200,7 @@ int FixAdaptFEP::setmask()
 void FixAdaptFEP::post_constructor()
 {
   if (!resetflag) return;
-  if (!diamflag && !chgflag) return;
+  if (!diam_flag && !chgflag) return;
 
   // new id = fix-ID + FIX_STORE_ATTRIBUTE
   // new fix group = group for this fix
@@ -209,7 +208,7 @@ void FixAdaptFEP::post_constructor()
   id_fix_diam = nullptr;
   id_fix_chg = nullptr;
 
-  if (diamflag) {
+  if (diam_flag) {
     id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
     fix_diam = dynamic_cast<FixStoreAtom *>(
       modify->add_fix(fmt::format("{} {} STORE/ATOM 1 0 0 1", id_fix_diam,group->names[igroup])));
@@ -513,7 +512,7 @@ void FixAdaptFEP::restore_settings()
       *kspace_scale = 1.0;
 
     } else if (ad->which == ATOM) {
-      if (diamflag) {
+      if (diam_flag) {
         double density;
 
         double *vec = fix_diam->vstore;

src/FEP/fix_adapt_fep.h

@@ -26,7 +26,6 @@ namespace LAMMPS_NS {
 
 class FixAdaptFEP : public Fix {
  public:
-  int diamflag;    // 1 if atom diameters will vary, for AtomVecGranular
   int chgflag;
 
   FixAdaptFEP(class LAMMPS *, int, char **);

src/atom_vec_sphere.cpp

@@ -16,8 +16,6 @@
 #include "atom.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_adapt.h"
-#include "fix_adapt_fep.h"
 #include "math_const.h"
 #include "modify.h"
 
@@ -90,16 +88,9 @@ void AtomVecSphere::init()
   // check if optional radvary setting should have been set to 1
 
   for (auto &ifix : modify->get_fix_by_style("^adapt")) {
-    if (utils::strmatch(ifix->style, "^adapt$")) {
+    if (ifix->diam_flag && (radvary == 0))
-      auto fix = dynamic_cast<FixAdapt *>(ifix);
+      error->all(FLERR, "Fix {} changes atom radii but atom_style sphere is not dynamic",
-      if (fix && fix->diamflag && radvary == 0)
+        ifix->style);
-        error->all(FLERR, "Fix adapt changes particle radii but atom_style sphere is not dynamic");
-    }
-    if (utils::strmatch(ifix->style, "^adapt/fep$")) {
-      auto fix = dynamic_cast<FixAdaptFEP *>(ifix);
-      if (fix && fix->diamflag && radvary == 0)
-        error->all(FLERR, "Fix adapt/fep changes particle radii but atom_style sphere is not dynamic");
-    }
   }
 }
 

src/fix.cpp

@@ -79,6 +79,7 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
   maxexchange_dynamic = 0;
   pre_exchange_migrate = 0;
   stores_ids = 0;
+  diam_flag = 0;
 
   scalar_flag = vector_flag = array_flag = 0;
   peratom_flag = local_flag = pergrid_flag = 0;

src/fix.h

@@ -79,6 +79,7 @@ class Fix : protected Pointers {
   int maxexchange_dynamic;     // 1 if fix sets maxexchange dynamically
   int pre_exchange_migrate;    // 1 if fix migrates atoms in pre_exchange()
   int stores_ids;              // 1 if fix stores atom IDs
+  int diam_flag;               // 1 if fix may change partical diameter
 
   int scalar_flag;                 // 0/1 if compute_scalar() function exists
   int vector_flag;                 // 0/1 if compute_vector() function exists

src/fix_adapt.cpp

@@ -90,7 +90,6 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
   // parse keywords
 
   nadapt = 0;
-  diamflag = 0;
   chgflag = 0;
 
   iarg = 4;
@@ -149,7 +148,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
       if (strcmp(arg[iarg+1],"diameter") == 0 ||
           strcmp(arg[iarg+1],"diameter/disc") == 0) {
         adapt[nadapt].atomparam = DIAMETER;
-        diamflag = 1;
+        diam_flag = 1;
         discflag = 0;
         if (strcmp(arg[iarg+1],"diameter/disc") == 0) discflag = 1;
       } else if (strcmp(arg[iarg+1],"charge") == 0) {
@@ -190,7 +189,7 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
   // then previous step scale factors are written to restart file
   // initialize them here in case one is used and other is never defined
 
-  if (scaleflag && (diamflag || chgflag)) restart_global = 1;
+  if (scaleflag && (diam_flag || chgflag)) restart_global = 1;
   previous_diam_scale = previous_chg_scale = 1.0;
 
   // allocate pair style arrays
@@ -260,7 +259,7 @@ int FixAdapt::setmask()
 void FixAdapt::post_constructor()
 {
   if (!resetflag) return;
-  if (!diamflag && !chgflag) return;
+  if (!diam_flag && !chgflag) return;
 
   // new id = fix-ID + FIX_STORE_ATTRIBUTE
   // new fix group = group for this fix
@@ -268,7 +267,7 @@ void FixAdapt::post_constructor()
   id_fix_diam = nullptr;
   id_fix_chg = nullptr;
 
-  if (diamflag && atom->radius_flag) {
+  if (diam_flag && atom->radius_flag) {
     id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
     fix_diam = dynamic_cast<FixStoreAtom *>(
       modify->add_fix(fmt::format("{} {} STORE/ATOM 1 0 0 1", id_fix_diam,group->names[igroup])));
@@ -707,7 +706,7 @@ void FixAdapt::restore_settings()
       *kspace_scale = 1.0;
 
     } else if (ad->which == ATOM) {
-      if (diamflag) {
+      if (diam_flag) {
         double scale;
 
         double *vec = fix_diam->vstore;

src/fix_adapt.h

@@ -26,7 +26,6 @@ namespace LAMMPS_NS {
 
 class FixAdapt : public Fix {
  public:
-  int diamflag;    // 1 if atom diameters will vary, for AtomVecGranular
   int chgflag;
 
   FixAdapt(class LAMMPS *, int, char **);