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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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7
src/MOLECULE/angle_charmm.cpp
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@ -29,7 +29,8 @@
#include <cmath> #include <cmath>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using MathConst::MY_PI; using MathConst::DEG2RAD;
using MathConst::RAD2DEG;
static constexpr double SMALL = 0.001; static constexpr double SMALL = 0.001;
@ -211,7 +212,7 @@ void AngleCharmm::coeff(int narg, char **arg)
int count = 0; int count = 0;
for (int i = ilo; i <= ihi; i++) { for (int i = ilo; i <= ihi; i++) {
k[i] = k_one; k[i] = k_one;
theta0[i] = theta0_one / 180.0 * MY_PI; theta0[i] = DEG2RAD * theta0_one;
k_ub[i] = k_ub_one; k_ub[i] = k_ub_one;
r_ub[i] = r_ub_one; r_ub[i] = r_ub_one;
setflag[i] = 1; setflag[i] = 1;
@ -269,7 +270,7 @@ void AngleCharmm::read_restart(FILE *fp)
void AngleCharmm::write_data(FILE *fp) void AngleCharmm::write_data(FILE *fp)
{ {
for (int i = 1; i <= atom->nangletypes; i++) for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp, "%d %g %g %g %g\n", i, k[i], theta0[i] / MY_PI * 180.0, k_ub[i], r_ub[i]); fprintf(fp, "%d %g %g %g %g\n", i, k[i], RAD2DEG * theta0[i], k_ub[i], r_ub[i]);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

7
src/MOLECULE/angle_cosine_squared.cpp
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@ -29,7 +29,8 @@
#include <cmath> #include <cmath>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using MathConst::MY_PI; using MathConst::DEG2RAD;
using MathConst::RAD2DEG;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -181,7 +182,7 @@ void AngleCosineSquared::coeff(int narg, char **arg)
int count = 0; int count = 0;
for (int i = ilo; i <= ihi; i++) { for (int i = ilo; i <= ihi; i++) {
k[i] = k_one; k[i] = k_one;
theta0[i] = theta0_one / 180.0 * MY_PI; theta0[i] = DEG2RAD * theta0_one;
setflag[i] = 1; setflag[i] = 1;
count++; count++;
} }
@ -231,7 +232,7 @@ void AngleCosineSquared::read_restart(FILE *fp)
void AngleCosineSquared::write_data(FILE *fp) void AngleCosineSquared::write_data(FILE *fp)
{ {
for (int i = 1; i <= atom->nangletypes; i++) for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp, "%d %g %g\n", i, k[i], theta0[i] / MY_PI * 180.0); fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * theta0[i]);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

7
src/MOLECULE/angle_harmonic.cpp
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@ -25,7 +25,8 @@
#include <cmath> #include <cmath>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using MathConst::DEG2RAD;
using MathConst::RAD2DEG;
static constexpr double SMALL = 0.001; static constexpr double SMALL = 0.001;
@ -183,7 +184,7 @@ void AngleHarmonic::coeff(int narg, char **arg)
int count = 0; int count = 0;
for (int i = ilo; i <= ihi; i++) { for (int i = ilo; i <= ihi; i++) {
k[i] = k_one; k[i] = k_one;
theta0[i] = theta0_one / 180.0 * MY_PI; theta0[i] = DEG2RAD * theta0_one;
setflag[i] = 1; setflag[i] = 1;
count++; count++;
} }
@ -233,7 +234,7 @@ void AngleHarmonic::read_restart(FILE *fp)
void AngleHarmonic::write_data(FILE *fp) void AngleHarmonic::write_data(FILE *fp)
{ {
for (int i = 1; i <= atom->nangletypes; i++) for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp, "%d %g %g\n", i, k[i], theta0[i] / MY_PI * 180.0); fprintf(fp, "%d %g %g\n", i, k[i], RAD2DEG * theta0[i]);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

12
src/MOLECULE/angle_table.cpp
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@ -32,7 +32,9 @@
#include <cstring> #include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using MathConst::DEG2RAD;
using MathConst::MY_PI; using MathConst::MY_PI;
using MathConst::RAD2DEG;
enum { LINEAR, SPLINE }; enum { LINEAR, SPLINE };
@ -243,8 +245,8 @@ void AngleTable::coeff(int narg, char **arg)
// convert theta from degrees to radians // convert theta from degrees to radians
for (int i = 0; i < tb->ninput; i++) { for (int i = 0; i < tb->ninput; i++) {
tb->afile[i] *= MY_PI / 180.0; tb->afile[i] *= DEG2RAD;
tb->ffile[i] *= 180.0 / MY_PI; tb->ffile[i] *= RAD2DEG;
} }
// spline read-in and compute a,e,f vectors within table // spline read-in and compute a,e,f vectors within table
@ -519,10 +521,10 @@ void AngleTable::param_extract(Table *tb, char *line)
tb->fpflag = 1; tb->fpflag = 1;
tb->fplo = values.next_double(); tb->fplo = values.next_double();
tb->fphi = values.next_double(); tb->fphi = values.next_double();
tb->fplo *= (180.0 / MY_PI) * (180.0 / MY_PI); tb->fplo *= RAD2DEG * RAD2DEG;
tb->fphi *= (180.0 / MY_PI) * (180.0 / MY_PI); tb->fphi *= RAD2DEG * RAD2DEG;
} else if (word == "EQ") { } else if (word == "EQ") {
tb->theta0 = values.next_double() / 180.0 * MY_PI; tb->theta0 = DEG2RAD * values.next_double();
} else { } else {
error->one(FLERR, "Invalid keyword in angle table parameters"); error->one(FLERR, "Invalid keyword in angle table parameters");
} }

52
src/angle_zero.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
@ -20,18 +19,19 @@
#include "atom.h" #include "atom.h"
#include "comm.h" #include "comm.h"
#include "error.h"
#include "math_const.h" #include "math_const.h"
#include "memory.h" #include "memory.h"
#include "error.h"
#include <cstring> #include <cstring>
using namespace LAMMPS_NS; 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) void AngleZero::compute(int eflag, int vflag)
{ {
ev_init(eflag,vflag); ev_init(eflag, vflag);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void AngleZero::settings(int narg, char **arg) void AngleZero::settings(int narg, char **arg)
{ {
if ((narg != 0) && (narg != 1)) if ((narg != 0) && (narg != 1)) error->all(FLERR, "Illegal angle_style command");
error->all(FLERR,"Illegal angle_style command");
if (narg == 1) { if (narg == 1) {
if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0; if (strcmp("nocoeff", arg[0]) == 0)
else error->all(FLERR,"Illegal angle_style command"); coeffflag = 0;
else
error->all(FLERR, "Illegal angle_style command");
} }
} }
@ -68,11 +69,11 @@ void AngleZero::settings(int narg, char **arg)
void AngleZero::allocate() void AngleZero::allocate()
{ {
allocated = 1; allocated = 1;
int n = atom->nangletypes; const int np1 = atom->nangletypes + 1;
memory->create(theta0,n+1,"angle:theta0"); memory->create(theta0, np1, "angle:theta0");
memory->create(setflag,n+1,"angle:setflag"); memory->create(setflag, np1, "angle:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0; for (int i = 1; i < np1; i++) setflag[i] = 0;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -82,27 +83,26 @@ void AngleZero::allocate()
void AngleZero::coeff(int narg, char **arg) void AngleZero::coeff(int narg, char **arg)
{ {
if ((narg < 1) || (coeffflag && narg > 2)) 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(); if (!allocated) allocate();
int ilo,ihi; int ilo, ihi;
utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error); utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
double theta0_one = 0.0; double theta0_one = 0.0;
if (coeffflag && (narg == 2)) if (coeffflag && (narg == 2)) theta0_one = utils::numeric(FLERR, arg[1], false, lmp);
theta0_one = utils::numeric(FLERR,arg[1],false,lmp);
// convert theta0 from degrees to radians // convert theta0 from degrees to radians
int count = 0; int count = 0;
for (int i = ilo; i <= ihi; i++) { for (int i = ilo; i <= ihi; i++) {
setflag[i] = 1; setflag[i] = 1;
theta0[i] = theta0_one/180.0 * MY_PI; theta0[i] = DEG2RAD * theta0_one;
count++; 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 proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void AngleZero::write_restart(FILE *fp) { void AngleZero::write_restart(FILE *fp)
fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); {
fwrite(&theta0[1], sizeof(double), atom->nangletypes, fp);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -129,9 +130,9 @@ void AngleZero::read_restart(FILE *fp)
allocate(); allocate();
if (comm->me == 0) { 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; 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) void AngleZero::write_data(FILE *fp)
{ {
for (int i = 1; i <= atom->nangletypes; i++) for (int i = 1; i <= atom->nangletypes; i++) fprintf(fp, "%d %g\n", i, RAD2DEG * theta0[i]);
fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

7
src/displace_atoms.cpp
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@ -37,13 +37,14 @@
#include <cstring> #include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using MathConst::DEG2RAD;
using MathConst::MY_2PI;
enum{MOVE,RAMP,RANDOM,ROTATE}; enum{MOVE,RAMP,RANDOM,ROTATE};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Command(lmp) DisplaceAtoms::DisplaceAtoms(LAMMPS *_lmp) : Command(_lmp)
{ {
mvec = nullptr; mvec = nullptr;
} }
@ -235,7 +236,7 @@ void DisplaceAtoms::command(int narg, char **arg)
runit[1] = axis[1]/len; runit[1] = axis[1]/len;
runit[2] = axis[2]/len; runit[2] = axis[2]/len;
double angle = MY_PI*theta/180.0; double angle = DEG2RAD*theta;
double cosine = cos(angle); double cosine = cos(angle);
double sine = sin(angle); double sine = sin(angle);

22
src/dump_image.cpp
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@ -40,7 +40,7 @@
#include <cstring> #include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using MathConst::DEG2RAD;
#define BIG 1.0e20 #define BIG 1.0e20
@ -228,18 +228,15 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
if (utils::strmatch(arg[iarg+1],"^v_")) { if (utils::strmatch(arg[iarg+1],"^v_")) {
thetastr = utils::strdup(arg[iarg+1]+2); thetastr = utils::strdup(arg[iarg+1]+2);
} else { } else {
double theta = utils::numeric(FLERR,arg[iarg+1],false,lmp); const double theta = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (theta < 0.0 || theta > 180.0) if (theta < 0.0 || theta > 180.0)
error->all(FLERR,"Invalid dump image theta value"); error->all(FLERR,"Invalid dump image theta value");
theta *= MY_PI/180.0; image->theta = DEG2RAD * theta;
image->theta = theta;
} }
if (utils::strmatch(arg[iarg+2],"^v_")) { if (utils::strmatch(arg[iarg+2],"^v_")) {
phistr = utils::strdup(arg[iarg+2]+2); phistr = utils::strdup(arg[iarg+2]+2);
} else { } else {
double phi = utils::numeric(FLERR,arg[iarg+2],false,lmp); image->phi = DEG2RAD * utils::numeric(FLERR,arg[iarg+2],false,lmp);
phi *= MY_PI/180.0;
image->phi = phi;
} }
iarg += 3; iarg += 3;
@ -652,18 +649,13 @@ void DumpImage::view_params()
// view direction theta and phi // view direction theta and phi
if (thetastr) { if (thetastr) {
double theta = input->variable->compute_equal(thetavar); const double theta = input->variable->compute_equal(thetavar);
if (theta < 0.0 || theta > 180.0) if (theta < 0.0 || theta > 180.0)
error->all(FLERR,"Invalid dump image theta value"); error->all(FLERR,"Invalid dump image theta value");
theta *= MY_PI/180.0; image->theta = DEG2RAD * theta;
image->theta = theta;
} }
if (phistr) { if (phistr) image->phi = DEG2RAD * input->variable->compute_equal(phivar);
double phi = input->variable->compute_equal(phivar);
phi *= MY_PI/180.0;
image->phi = phi;
}
// up vector // up vector

17
src/fix_gravity.cpp
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@ -29,14 +29,14 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
using namespace MathConst; using MathConst::DEG2RAD;
enum{CHUTE,SPHERICAL,VECTOR}; enum{CHUTE,SPHERICAL,VECTOR};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) : FixGravity::FixGravity(LAMMPS *_lmp, int narg, char **arg) :
Fix(lmp, narg, arg), Fix(_lmp, narg, arg),
mstr(nullptr), vstr(nullptr), pstr(nullptr), tstr(nullptr), mstr(nullptr), vstr(nullptr), pstr(nullptr), tstr(nullptr),
xstr(nullptr), ystr(nullptr), zstr(nullptr) xstr(nullptr), ystr(nullptr), zstr(nullptr)
{ {
@ -135,7 +135,6 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
// initializations // initializations
degree2rad = MY_PI/180.0;
time_origin = update->ntimestep; time_origin = update->ntimestep;
eflag = 0; eflag = 0;
@ -328,12 +327,12 @@ void FixGravity::set_acceleration()
theta = 180.0 - vert; theta = 180.0 - vert;
} }
if (domain->dimension == 3) { if (domain->dimension == 3) {
xgrav = sin(degree2rad * theta) * cos(degree2rad * phi); xgrav = sin(DEG2RAD * theta) * cos(DEG2RAD * phi);
ygrav = sin(degree2rad * theta) * sin(degree2rad * phi); ygrav = sin(DEG2RAD * theta) * sin(DEG2RAD * phi);
zgrav = cos(degree2rad * theta); zgrav = cos(DEG2RAD * theta);
} else { } else {
xgrav = sin(degree2rad * theta); xgrav = sin(DEG2RAD * theta);
ygrav = cos(degree2rad * theta); ygrav = cos(DEG2RAD * theta);
zgrav = 0.0; zgrav = 0.0;
} }
} else if (style == VECTOR) { } else if (style == VECTOR) {

1
src/fix_gravity.h
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@ -45,7 +45,6 @@ class FixGravity : public Fix {
double vert, phi, theta; double vert, phi, theta;
double xdir, ydir, zdir; double xdir, ydir, zdir;
double xgrav, ygrav, zgrav, xacc, yacc, zacc; double xgrav, ygrav, zgrav, xacc, yacc, zacc;
double degree2rad;
int ilevel_respa; int ilevel_respa;
int time_origin; int time_origin;
double gvec[3]; double gvec[3];

8
src/fix_restrain.cpp
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@ -33,7 +33,7 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;
using namespace MathConst; using MathConst::DEG2RAD;
enum{BOND,LBOUND,ANGLE,DIHEDRAL}; enum{BOND,LBOUND,ANGLE,DIHEDRAL};
@ -119,8 +119,7 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
ids[nrestrain][2] = utils::tnumeric(FLERR,arg[iarg+3],false,lmp); ids[nrestrain][2] = utils::tnumeric(FLERR,arg[iarg+3],false,lmp);
kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+4],false,lmp); kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+4],false,lmp);
kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp); kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
target[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp); target[nrestrain] = DEG2RAD * utils::numeric(FLERR,arg[iarg+6],false,lmp);
target[nrestrain] *= MY_PI / 180.0;
iarg += 7; iarg += 7;
} else if (strcmp(arg[iarg],"dihedral") == 0) { } else if (strcmp(arg[iarg],"dihedral") == 0) {
if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command"); if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command");
@ -132,8 +131,7 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
ids[nrestrain][3] = utils::tnumeric(FLERR,arg[iarg+4],false,lmp); ids[nrestrain][3] = utils::tnumeric(FLERR,arg[iarg+4],false,lmp);
kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp); kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp);
kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp); kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp);
target[nrestrain] = utils::numeric(FLERR,arg[iarg+7],false,lmp); target[nrestrain] = DEG2RAD * utils::numeric(FLERR,arg[iarg+7],false,lmp);
target[nrestrain] *= MY_PI / 180.0;
cos_target[nrestrain] = cos(target[nrestrain]); cos_target[nrestrain] = cos(target[nrestrain]);
sin_target[nrestrain] = sin(target[nrestrain]); sin_target[nrestrain] = sin(target[nrestrain]);
iarg += 8; iarg += 8;

8
src/image.cpp
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@ -40,7 +40,9 @@
#endif #endif
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using MathConst::DEG2RAD;
using MathConst::MY_PI;
using MathConst::MY_PI4;
#define NCOLORS 140 #define NCOLORS 140
#define NELEMENTS 109 #define NELEMENTS 109
@ -61,8 +63,8 @@ Image::Image(LAMMPS *lmp, int nmap_caller) : Pointers(lmp)
// defaults for 3d viz // defaults for 3d viz
width = height = 512; width = height = 512;
theta = 60.0 * MY_PI/180.0; theta = 60.0 * DEG2RAD;
phi = 30.0 * MY_PI/180.0; phi = 30.0 * DEG2RAD;
zoom = 1.0; zoom = 1.0;
persp = 0.0; persp = 0.0;
shiny = 1.0; shiny = 1.0;

4
src/math_const.h
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@ -28,8 +28,10 @@ namespace MathConst {
static constexpr double MY_PIS = 1.77245385090551602729; // sqrt(pi) static constexpr double MY_PIS = 1.77245385090551602729; // sqrt(pi)
static constexpr double MY_ISPI4 = 1.12837916709551257389; // 1/sqrt(pi/4) static constexpr double MY_ISPI4 = 1.12837916709551257389; // 1/sqrt(pi/4)
static constexpr double MY_SQRT2 = 1.41421356237309504880; // sqrt(2) static constexpr double MY_SQRT2 = 1.41421356237309504880; // sqrt(2)
static constexpr double MY_ISQRT2 = 0.707106781186547524401; // 1/sqrt(2) static constexpr double MY_ISQRT2 = 0.707106781186547524401; // 1/sqrt(2)
static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2*(1/3) static constexpr double MY_CUBEROOT2 = 1.25992104989487316476; // 2*(1/3)
static constexpr double DEG2RAD = MY_PI / 180.0; // degree to radians
static constexpr double RAD2DEG = 180.0 / MY_PI; // radians to degree
} // namespace MathConst } // namespace MathConst
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

5
src/set.cpp
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@ -321,10 +321,7 @@ void Set::command(int narg, char **arg)
} else if (strcmp(arg[iarg],"theta") == 0) { } else if (strcmp(arg[iarg],"theta") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
else { else dvalue = DEG2RAD * utils::numeric(FLERR,arg[iarg+1],false,lmp);
dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
dvalue *= MY_PI/180.0;
}
if (!atom->line_flag) if (!atom->line_flag)
error->all(FLERR,"Cannot set this attribute for this atom style"); error->all(FLERR,"Cannot set this attribute for this atom style");
set(THETA); set(THETA);

59
unittest/force-styles/tests/fix-timestep-spring_rg.yaml
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@ -1,7 +1,8 @@
--- ---
lammps_version: 10 Feb 2021 lammps_version: 17 Feb 2022
date_generated: Fri Feb 26 23:09:58 2021 date_generated: Thu Mar 17 19:43:17 2022
epsilon: 2e-14 epsilon: 2e-14
skip_tests:
prerequisites: ! | prerequisites: ! |
atom full atom full
fix spring/rg fix spring/rg
@ -11,9 +12,9 @@ post_commands: ! |
fix test solute spring/rg 10.0 NULL fix test solute spring/rg 10.0 NULL
input_file: in.fourmol input_file: in.fourmol
natoms: 29 natoms: 29
global_scalar: 2.28284405113276 global_scalar: 2.2828440511327632
run_pos: ! |2 run_pos: ! |2
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... ...