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new math constants: DEG2RAD and RAD2DEG

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This commit is contained in:
Axel Kohlmeyer
2022-03-17 19:39:22 -04:00
parent 6e7eedf148
commit 58030009da
14 changed files with 106 additions and 110 deletions
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52
src/angle_zero.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -20,18 +19,19 @@
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
using MathConst::DEG2RAD;
using MathConst::RAD2DEG;
/* ---------------------------------------------------------------------- */
AngleZero::AngleZero(LAMMPS *lmp) : Angle(lmp), coeffflag(1) {}
AngleZero::AngleZero(LAMMPS *_lmp) : Angle(_lmp), coeffflag(1) {}
/* ---------------------------------------------------------------------- */
@ -47,19 +47,20 @@ AngleZero::~AngleZero()
void AngleZero::compute(int eflag, int vflag)
{
ev_init(eflag,vflag);
ev_init(eflag, vflag);
}
/* ---------------------------------------------------------------------- */
void AngleZero::settings(int narg, char **arg)
{
if ((narg != 0) && (narg != 1))
error->all(FLERR,"Illegal angle_style command");
if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command");
if (narg == 1) {
if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
else error->all(FLERR,"Illegal angle_style command");
if (strcmp("nocoeff", arg[0]) == 0)
coeffflag = 0;
else
error->all(FLERR, "Illegal angle_style command");
}
}
@ -68,11 +69,11 @@ void AngleZero::settings(int narg, char **arg)
void AngleZero::allocate()
{
allocated = 1;
int n = atom->nangletypes;
const int np1 = atom->nangletypes + 1;
memory->create(theta0,n+1,"angle:theta0");
memory->create(setflag,n+1,"angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0;
memory->create(theta0, np1, "angle:theta0");
memory->create(setflag, np1, "angle:setflag");
for (int i = 1; i < np1; i++) setflag[i] = 0;
}
/* ----------------------------------------------------------------------
@ -82,27 +83,26 @@ void AngleZero::allocate()
void AngleZero::coeff(int narg, char **arg)
{
if ((narg < 1) || (coeffflag && narg > 2))
error->all(FLERR,"Incorrect args for angle coefficients");
error->all(FLERR, "Incorrect args for angle coefficients");
if (!allocated) allocate();
int ilo,ihi;
utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error);
int ilo, ihi;
utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
double theta0_one = 0.0;
if (coeffflag && (narg == 2))
theta0_one = utils::numeric(FLERR,arg[1],false,lmp);
if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp);
// convert theta0 from degrees to radians
int count = 0;
for (int i = ilo; i <= ihi; i++) {
setflag[i] = 1;
theta0[i] = theta0_one/180.0 * MY_PI;
theta0[i] = DEG2RAD * theta0_one;
count++;
}
if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
if (count == 0) error->all(FLERR, "Incorrect args for angle coefficients");
}
/* ---------------------------------------------------------------------- */
@ -116,8 +116,9 @@ double AngleZero::equilibrium_angle(int i)
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
void AngleZero::write_restart(FILE *fp) {
fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
void AngleZero::write_restart(FILE *fp)
{
fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp);
}
/* ----------------------------------------------------------------------
@ -129,9 +130,9 @@ void AngleZero::read_restart(FILE *fp)
allocate();
if (comm->me == 0) {
utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
utils::sfread(FLERR, &theta0[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
}
MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
MPI_Bcast(&theta0[1], atom->nangletypes, MPI_DOUBLE, 0, world);
for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
}
@ -141,8 +142,7 @@ void AngleZero::read_restart(FILE *fp)
void AngleZero::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0);
for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, RAD2DEG * theta0[i]);
}
/* ---------------------------------------------------------------------- */