the /angleoffset versions have their own different parameter file and reader

src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.cpp

@@ -22,6 +22,7 @@
 #include "force.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "memory.h"
 #include "molecule.h"
 #include "neigh_list.h"
 #include "suffix.h"
@@ -33,7 +34,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MathSpecial;
 
-static constexpr double SMALL = 0.001;
+static constexpr int CHUNK = 8;
 
 /* ---------------------------------------------------------------------- */
 
@@ -42,3 +43,85 @@ PairHbondDreidingLJAngleoffsetOMP::PairHbondDreidingLJAngleoffsetOMP(LAMMPS *lmp
   angle_offset_flag = 1;
 }
 
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairHbondDreidingLJAngleoffsetOMP::coeff(int narg, char **arg)
+{
+  auto mylmp = PairHbondDreidingLJ::lmp;
+  if (narg < 6 || narg > 11)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi,klo,khi;
+  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
+  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
+  utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, mylmp, Atom::ATOM);
+
+  int donor_flag;
+  if (strcmp(arg[3],"i") == 0) donor_flag = 0;
+  else if (strcmp(arg[3],"j") == 0) donor_flag = 1;
+  else error->all(FLERR,"Incorrect args for pair coefficients");
+
+  double epsilon_one = utils::numeric(FLERR, arg[4], false, mylmp);
+  double sigma_one = utils::numeric(FLERR, arg[5], false, mylmp);
+
+  int ap_one = ap_global;
+  if (narg > 6) ap_one = utils::inumeric(FLERR, arg[6], false, mylmp);
+  double cut_inner_one = cut_inner_global;
+  double cut_outer_one = cut_outer_global;
+  if (narg > 8) {
+    cut_inner_one = utils::numeric(FLERR, arg[7], false, mylmp);
+    cut_outer_one = utils::numeric(FLERR, arg[8], false, mylmp);
+  }
+  if (cut_inner_one>cut_outer_one)
+    error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff");
+  double cut_angle_one = cut_angle_global;
+  if (narg > 9) cut_angle_one = utils::numeric(FLERR, arg[9], false, mylmp) * MY_PI/180.0;
+  double angle_offset_one = angle_offset_global;
+  if (narg == 11) angle_offset_one = (180.0 - utils::numeric(FLERR, arg[10], false, mylmp)) * MY_PI/180.0;
+  if (angle_offset_one < 0.0 || angle_offset_one > 90.0 * MY_PI/180.0)
+    error->all(FLERR,"Illegal angle offset");
+
+  // grow params array if necessary
+
+  if (nparams == maxparam) {
+    maxparam += CHUNK;
+    params = (Param *) memory->srealloc(params, maxparam*sizeof(Param),
+                                        "pair:params");
+
+    // make certain all addional allocated storage is initialized
+    // to avoid false positives when checking with valgrind
+
+    memset(params + nparams, 0, CHUNK*sizeof(Param));
+  }
+
+  params[nparams].epsilon = epsilon_one;
+  params[nparams].sigma = sigma_one;
+  params[nparams].ap = ap_one;
+  params[nparams].cut_inner = cut_inner_one;
+  params[nparams].cut_outer = cut_outer_one;
+  params[nparams].cut_innersq = cut_inner_one*cut_inner_one;
+  params[nparams].cut_outersq = cut_outer_one*cut_outer_one;
+  params[nparams].cut_angle = cut_angle_one;
+  params[nparams].angle_offset = angle_offset_one;
+  params[nparams].denom_vdw =
+    (params[nparams].cut_outersq-params[nparams].cut_innersq) *
+    (params[nparams].cut_outersq-params[nparams].cut_innersq) *
+    (params[nparams].cut_outersq-params[nparams].cut_innersq);
+
+  // flag type2param with either i,j = D,A or j,i = D,A
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++)
+    for (int j = MAX(jlo,i); j <= jhi; j++)
+      for (int k = klo; k <= khi; k++) {
+        if (donor_flag == 0) type2param[i][j][k] = nparams;
+        else type2param[j][i][k] = nparams;
+        count++;
+      }
+  nparams++;
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}

src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.h

@@ -32,6 +32,7 @@ class PairHbondDreidingLJAngleoffsetOMP : public PairHbondDreidingLJOMP {
 
  public:
   PairHbondDreidingLJAngleoffsetOMP(class LAMMPS *);
+  void coeff(int, char **) override;
 };
 
 }    // namespace LAMMPS_NS

src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.cpp

@@ -22,6 +22,7 @@
 #include "force.h"
 #include "math_const.h"
 #include "math_special.h"
+#include "memory.h"
 #include "molecule.h"
 #include "neigh_list.h"
 #include "suffix.h"
@@ -33,7 +34,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 using namespace MathSpecial;
 
-static constexpr double SMALL = 0.001;
+static constexpr int CHUNK = 8;
 
 /* ---------------------------------------------------------------------- */
 
@@ -41,3 +42,86 @@ PairHbondDreidingMorseAngleoffsetOMP::PairHbondDreidingMorseAngleoffsetOMP(LAMMP
   PairHbondDreidingMorseOMP(lmp) {
   angle_offset_flag = 1;
 }
+
+/* ----------------------------------------------------------------------
+ *    set coeffs for one or more type pairs
+ * ---------------------------------------------------------------------- */
+
+void PairHbondDreidingMorseAngleoffsetOMP::coeff(int narg, char **arg)
+{
+  auto mylmp = PairHbondDreidingMorse::lmp;
+  if (narg < 7 || narg > 12)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi,klo,khi;
+  utils::bounds(FLERR, arg[0], 1, atom->ntypes, ilo, ihi, error);
+  utils::bounds(FLERR, arg[1], 1, atom->ntypes, jlo, jhi, error);
+  utils::bounds_typelabel(FLERR, arg[2], 1, atom->ntypes, klo, khi, mylmp, Atom::ATOM);
+
+  int donor_flag;
+  if (strcmp(arg[3],"i") == 0) donor_flag = 0;
+  else if (strcmp(arg[3],"j") == 0) donor_flag = 1;
+  else error->all(FLERR,"Incorrect args for pair coefficients");
+
+  double d0_one = utils::numeric(FLERR, arg[4], false, mylmp);
+  double alpha_one = utils::numeric(FLERR, arg[5], false, mylmp);
+  double r0_one = utils::numeric(FLERR, arg[6], false, mylmp);
+
+  int ap_one = ap_global;
+  if (narg > 7) ap_one = utils::inumeric(FLERR, arg[7], false, mylmp);
+  double cut_inner_one = cut_inner_global;
+  double cut_outer_one = cut_outer_global;
+  if (narg > 9) {
+    cut_inner_one = utils::numeric(FLERR, arg[8], false, mylmp);
+    cut_outer_one = utils::numeric(FLERR, arg[9], false, mylmp);
+  }
+  if (cut_inner_one>cut_outer_one)
+    error->all(FLERR,"Pair inner cutoff >= Pair outer cutoff");
+  double cut_angle_one = cut_angle_global;
+  if (narg > 10) cut_angle_one = utils::numeric(FLERR, arg[10], false, mylmp) * MY_PI/180.0;
+  double angle_offset_one = angle_offset_global;
+  if (narg == 12) angle_offset_one = (180.0 - utils::numeric(FLERR, arg[11], false, mylmp)) * MY_PI/180.0;
+  if (angle_offset_one < 0.0 || angle_offset_one > 90.0 * MY_PI/180.0)
+    error->all(FLERR,"Illegal angle offset {}", angle_offset_one);
+
+  // grow params array if necessary
+
+  if (nparams == maxparam) {
+    maxparam += CHUNK;
+    params = (Param *) memory->srealloc(params, maxparam*sizeof(Param),"pair:params");
+
+    // make certain all addional allocated storage is initialized
+    // to avoid false positives when checking with valgrind
+
+    memset(params + nparams, 0, CHUNK*sizeof(Param));
+  }
+
+  params[nparams].d0 = d0_one;
+  params[nparams].alpha = alpha_one;
+  params[nparams].r0 = r0_one;
+  params[nparams].ap = ap_one;
+  params[nparams].cut_inner = cut_inner_one;
+  params[nparams].cut_outer = cut_outer_one;
+  params[nparams].cut_innersq = cut_inner_one*cut_inner_one;
+  params[nparams].cut_outersq = cut_outer_one*cut_outer_one;
+  params[nparams].cut_angle = cut_angle_one;
+  params[nparams].angle_offset = angle_offset_one;
+  params[nparams].denom_vdw = (params[nparams].cut_outersq-params[nparams].cut_innersq) *
+    (params[nparams].cut_outersq-params[nparams].cut_innersq) *
+    (params[nparams].cut_outersq-params[nparams].cut_innersq);
+
+  // flag type2param with either i,j = D,A or j,i = D,A
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++)
+    for (int j = MAX(jlo,i); j <= jhi; j++)
+      for (int k = klo; k <= khi; k++) {
+        if (donor_flag == 0) type2param[i][j][k] = nparams;
+        else type2param[j][i][k] = nparams;
+        count++;
+      }
+  nparams++;
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}

src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.h

@@ -33,7 +33,7 @@ class PairHbondDreidingMorseAngleoffsetOMP :
 
  public:
   PairHbondDreidingMorseAngleoffsetOMP(class LAMMPS *);
-  
+  void coeff(int, char **) override;  
 };
 
 }    // namespace LAMMPS_NS