From 384330aff27e557959f8e86c0a16e73196f76c50 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 21 Aug 2021 20:31:02 -0400
Subject: [PATCH] update/correct extract function

---
 src/DIPOLE/pair_lj_cut_dipole_cut.cpp   | 11 +++++++++++
 src/DIPOLE/pair_lj_cut_dipole_cut.h     |  1 +
 src/DIPOLE/pair_lj_cut_dipole_long.cpp  | 18 +++++++++---------
 src/DIPOLE/pair_lj_cut_dipole_long.h    |  2 +-
 src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp |  2 +-
 src/pair.cpp                            |  3 +--
 src/pair_lj_cut_coul_cut.cpp            |  2 +-
 7 files changed, 25 insertions(+), 14 deletions(-)

diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
index e4b9e592eb..0f8a7317c6 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_cut.cpp
@@ -485,3 +485,14 @@ void PairLJCutDipoleCut::read_restart_settings(FILE *fp)
   MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
+
+/* ---------------------------------------------------------------------- */
+
+void *PairLJCutDipoleCut::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"cut_coul") == 0) return (void *) cut_coul;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  if (strcmp(str,"sigma") == 0) return (void *) sigma;
+  return nullptr;
+}
diff --git a/src/DIPOLE/pair_lj_cut_dipole_cut.h b/src/DIPOLE/pair_lj_cut_dipole_cut.h
index 11bc49f358..1999e1612e 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_cut.h
+++ b/src/DIPOLE/pair_lj_cut_dipole_cut.h
@@ -37,6 +37,7 @@ class PairLJCutDipoleCut : public Pair {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
+  void *extract(const char *, int &);
 
  protected:
   double cut_lj_global, cut_coul_global;
diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.cpp b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
index e286568f31..b13e48b808 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_long.cpp
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.cpp
@@ -540,18 +540,18 @@ void PairLJCutDipoleLong::read_restart_settings(FILE *fp)
 
 void *PairLJCutDipoleLong::extract(const char *str, int &dim)
 {
-  if (strcmp(str,"cut_coul") == 0) {
-    dim = 0;
-    return (void *) &cut_coul;
-  } else if (strcmp(str,"ewald_order") == 0) {
+  dim = 0;
+  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  else if (strcmp(str,"ewald_order") == 0) {
     ewald_order = 0;
     ewald_order |= 1<<1;
     ewald_order |= 1<<3;
-    dim = 0;
     return (void *) &ewald_order;
-  } else if (strcmp(str,"ewald_mix") == 0) {
-    dim = 0;
-    return (void *) &mix_flag;
-  }
+  } else if (strcmp(str,"ewald_mix") == 0) return (void *) &mix_flag;
+
+  dim = 2;
+  if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
+  else if (strcmp(str,"sigma") == 0) return (void *) sigma;
+
   return nullptr;
 }
diff --git a/src/DIPOLE/pair_lj_cut_dipole_long.h b/src/DIPOLE/pair_lj_cut_dipole_long.h
index 26ff54f73e..bc9e3571da 100644
--- a/src/DIPOLE/pair_lj_cut_dipole_long.h
+++ b/src/DIPOLE/pair_lj_cut_dipole_long.h
@@ -40,6 +40,7 @@ class PairLJCutDipoleLong : public Pair {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
+  void *extract(const char *, int &);
 
  protected:
   double cut_lj_global;
@@ -49,7 +50,6 @@ class PairLJCutDipoleLong : public Pair {
   double **lj1, **lj2, **lj3, **lj4, **offset;
   double g_ewald;
   int ewald_order;
-  virtual void *extract(const char *, int &);
 
   void allocate();
 };
diff --git a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
index de5bc7cf92..6c2dd433de 100644
--- a/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
+++ b/src/EXTRA-PAIR/pair_nm_cut_coul_cut.cpp
@@ -489,7 +489,7 @@ double PairNMCutCoulCut::single(int i, int j, int itype, int jtype,
 void *PairNMCutCoulCut::extract(const char *str, int &dim)
 {
   dim = 2;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  if (strcmp(str,"cut_coul") == 0) return (void *) cut_coul;
   if (strcmp(str,"e0") == 0) return (void *) e0;
   if (strcmp(str,"r0") == 0) return (void *) r0;
   if (strcmp(str,"nn") == 0) return (void *) nn;
diff --git a/src/pair.cpp b/src/pair.cpp
index 38c7922c17..16979f8023 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -77,8 +77,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   setflag = nullptr;
   cutsq = nullptr;
 
-  ewaldflag = pppmflag = msmflag = dispersionflag =
-    tip4pflag = dipoleflag = spinflag = 0;
+  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0;
   reinitflag = 1;
   centroidstressflag = CENTROID_SAME;
 
diff --git a/src/pair_lj_cut_coul_cut.cpp b/src/pair_lj_cut_coul_cut.cpp
index 8fdc47d5f1..4782a96fec 100644
--- a/src/pair_lj_cut_coul_cut.cpp
+++ b/src/pair_lj_cut_coul_cut.cpp
@@ -465,7 +465,7 @@ double PairLJCutCoulCut::single(int i, int j, int itype, int jtype,
 void *PairLJCutCoulCut::extract(const char *str, int &dim)
 {
   dim = 2;
-  if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  if (strcmp(str,"cut_coul") == 0) return (void *) cut_coul;
   if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
   if (strcmp(str,"sigma") == 0) return (void *) sigma;
   return nullptr;