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

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This commit is contained in:
Axel Kohlmeyer
2025-01-28 21:33:44 -05:00
parent 759a37cc75
commit 201d1a59b5
4 changed files with 171 additions and 3 deletions
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85
src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.cpp
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@ -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");
}

1
src/OPENMP/pair_hbond_dreiding_lj_angleoffset_omp.h
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@ -32,6 +32,7 @@ class PairHbondDreidingLJAngleoffsetOMP : public PairHbondDreidingLJOMP {
public:
PairHbondDreidingLJAngleoffsetOMP(class LAMMPS *);
void coeff(int, char **) override;
};
} // namespace LAMMPS_NS

86
src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.cpp
View File

@ -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");
}

2
src/OPENMP/pair_hbond_dreiding_morse_angleoffset_omp.h
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@ -33,7 +33,7 @@ class PairHbondDreidingMorseAngleoffsetOMP :
public:
PairHbondDreidingMorseAngleoffsetOMP(class LAMMPS *);
void coeff(int, char **) override;
};
} // namespace LAMMPS_NS