diff --git a/src/MOLECULE/angle_charmm.cpp b/src/MOLECULE/angle_charmm.cpp index 7827950313..5690c1738b 100644 --- a/src/MOLECULE/angle_charmm.cpp +++ b/src/MOLECULE/angle_charmm.cpp @@ -29,7 +29,8 @@ #include using namespace LAMMPS_NS; -using MathConst::MY_PI; +using MathConst::DEG2RAD; +using MathConst::RAD2DEG; static constexpr double SMALL = 0.001; @@ -211,7 +212,7 @@ void AngleCharmm::coeff(int narg, char **arg) int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; - theta0[i] = theta0_one / 180.0 * MY_PI; + theta0[i] = DEG2RAD * theta0_one; k_ub[i] = k_ub_one; r_ub[i] = r_ub_one; setflag[i] = 1; @@ -269,7 +270,7 @@ void AngleCharmm::read_restart(FILE *fp) void AngleCharmm::write_data(FILE *fp) { 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]); } /* ---------------------------------------------------------------------- */ diff --git a/src/MOLECULE/angle_cosine_squared.cpp b/src/MOLECULE/angle_cosine_squared.cpp index 9beea762c4..262f345118 100644 --- a/src/MOLECULE/angle_cosine_squared.cpp +++ b/src/MOLECULE/angle_cosine_squared.cpp @@ -29,7 +29,8 @@ #include 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; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; - theta0[i] = theta0_one / 180.0 * MY_PI; + theta0[i] = DEG2RAD * theta0_one; setflag[i] = 1; count++; } @@ -231,7 +232,7 @@ void AngleCosineSquared::read_restart(FILE *fp) void AngleCosineSquared::write_data(FILE *fp) { 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]); } /* ---------------------------------------------------------------------- */ diff --git a/src/MOLECULE/angle_harmonic.cpp b/src/MOLECULE/angle_harmonic.cpp index 99c3482356..261770d9a3 100644 --- a/src/MOLECULE/angle_harmonic.cpp +++ b/src/MOLECULE/angle_harmonic.cpp @@ -25,7 +25,8 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::RAD2DEG; static constexpr double SMALL = 0.001; @@ -183,7 +184,7 @@ void AngleHarmonic::coeff(int narg, char **arg) int count = 0; for (int i = ilo; i <= ihi; i++) { k[i] = k_one; - theta0[i] = theta0_one / 180.0 * MY_PI; + theta0[i] = DEG2RAD * theta0_one; setflag[i] = 1; count++; } @@ -233,7 +234,7 @@ void AngleHarmonic::read_restart(FILE *fp) void AngleHarmonic::write_data(FILE *fp) { 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]); } /* ---------------------------------------------------------------------- */ diff --git a/src/MOLECULE/angle_table.cpp b/src/MOLECULE/angle_table.cpp index 37fc723159..3ba430bb5c 100644 --- a/src/MOLECULE/angle_table.cpp +++ b/src/MOLECULE/angle_table.cpp @@ -32,7 +32,9 @@ #include using namespace LAMMPS_NS; +using MathConst::DEG2RAD; using MathConst::MY_PI; +using MathConst::RAD2DEG; enum { LINEAR, SPLINE }; @@ -243,8 +245,8 @@ void AngleTable::coeff(int narg, char **arg) // convert theta from degrees to radians for (int i = 0; i < tb->ninput; i++) { - tb->afile[i] *= MY_PI / 180.0; - tb->ffile[i] *= 180.0 / MY_PI; + tb->afile[i] *= DEG2RAD; + tb->ffile[i] *= RAD2DEG; } // 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->fplo = values.next_double(); tb->fphi = values.next_double(); - tb->fplo *= (180.0 / MY_PI) * (180.0 / MY_PI); - tb->fphi *= (180.0 / MY_PI) * (180.0 / MY_PI); + tb->fplo *= RAD2DEG * RAD2DEG; + tb->fphi *= RAD2DEG * RAD2DEG; } else if (word == "EQ") { - tb->theta0 = values.next_double() / 180.0 * MY_PI; + tb->theta0 = DEG2RAD * values.next_double(); } else { error->one(FLERR, "Invalid keyword in angle table parameters"); } diff --git a/src/angle_zero.cpp b/src/angle_zero.cpp index 153a2ad48d..53f5176d30 100644 --- a/src/angle_zero.cpp +++ b/src/angle_zero.cpp @@ -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 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]); } /* ---------------------------------------------------------------------- */ diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp index 88298c1241..c63f3c6592 100644 --- a/src/displace_atoms.cpp +++ b/src/displace_atoms.cpp @@ -37,13 +37,14 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::MY_2PI; enum{MOVE,RAMP,RANDOM,ROTATE}; /* ---------------------------------------------------------------------- */ -DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Command(lmp) +DisplaceAtoms::DisplaceAtoms(LAMMPS *_lmp) : Command(_lmp) { mvec = nullptr; } @@ -235,7 +236,7 @@ void DisplaceAtoms::command(int narg, char **arg) runit[1] = axis[1]/len; runit[2] = axis[2]/len; - double angle = MY_PI*theta/180.0; + double angle = DEG2RAD*theta; double cosine = cos(angle); double sine = sin(angle); diff --git a/src/dump_image.cpp b/src/dump_image.cpp index e4d55e2798..69ad3b7769 100644 --- a/src/dump_image.cpp +++ b/src/dump_image.cpp @@ -40,7 +40,7 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; #define BIG 1.0e20 @@ -228,18 +228,15 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) : if (utils::strmatch(arg[iarg+1],"^v_")) { thetastr = utils::strdup(arg[iarg+1]+2); } 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) error->all(FLERR,"Invalid dump image theta value"); - theta *= MY_PI/180.0; - image->theta = theta; + image->theta = DEG2RAD * theta; } if (utils::strmatch(arg[iarg+2],"^v_")) { phistr = utils::strdup(arg[iarg+2]+2); } else { - double phi = utils::numeric(FLERR,arg[iarg+2],false,lmp); - phi *= MY_PI/180.0; - image->phi = phi; + image->phi = DEG2RAD * utils::numeric(FLERR,arg[iarg+2],false,lmp); } iarg += 3; @@ -652,18 +649,13 @@ void DumpImage::view_params() // view direction theta and phi if (thetastr) { - double theta = input->variable->compute_equal(thetavar); + const double theta = input->variable->compute_equal(thetavar); if (theta < 0.0 || theta > 180.0) error->all(FLERR,"Invalid dump image theta value"); - theta *= MY_PI/180.0; - image->theta = theta; + image->theta = DEG2RAD * theta; } - if (phistr) { - double phi = input->variable->compute_equal(phivar); - phi *= MY_PI/180.0; - image->phi = phi; - } + if (phistr) image->phi = DEG2RAD * input->variable->compute_equal(phivar); // up vector diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp index 16cd97469d..b206bae5b8 100644 --- a/src/fix_gravity.cpp +++ b/src/fix_gravity.cpp @@ -29,14 +29,14 @@ using namespace LAMMPS_NS; using namespace FixConst; -using namespace MathConst; +using MathConst::DEG2RAD; enum{CHUTE,SPHERICAL,VECTOR}; /* ---------------------------------------------------------------------- */ -FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), +FixGravity::FixGravity(LAMMPS *_lmp, int narg, char **arg) : + Fix(_lmp, narg, arg), mstr(nullptr), vstr(nullptr), pstr(nullptr), tstr(nullptr), xstr(nullptr), ystr(nullptr), zstr(nullptr) { @@ -135,7 +135,6 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) : // initializations - degree2rad = MY_PI/180.0; time_origin = update->ntimestep; eflag = 0; @@ -328,12 +327,12 @@ void FixGravity::set_acceleration() theta = 180.0 - vert; } if (domain->dimension == 3) { - xgrav = sin(degree2rad * theta) * cos(degree2rad * phi); - ygrav = sin(degree2rad * theta) * sin(degree2rad * phi); - zgrav = cos(degree2rad * theta); + xgrav = sin(DEG2RAD * theta) * cos(DEG2RAD * phi); + ygrav = sin(DEG2RAD * theta) * sin(DEG2RAD * phi); + zgrav = cos(DEG2RAD * theta); } else { - xgrav = sin(degree2rad * theta); - ygrav = cos(degree2rad * theta); + xgrav = sin(DEG2RAD * theta); + ygrav = cos(DEG2RAD * theta); zgrav = 0.0; } } else if (style == VECTOR) { diff --git a/src/fix_gravity.h b/src/fix_gravity.h index e4309501ef..90041fdca8 100644 --- a/src/fix_gravity.h +++ b/src/fix_gravity.h @@ -45,7 +45,6 @@ class FixGravity : public Fix { double vert, phi, theta; double xdir, ydir, zdir; double xgrav, ygrav, zgrav, xacc, yacc, zacc; - double degree2rad; int ilevel_respa; int time_origin; double gvec[3]; diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp index fc3356f88d..6b190df997 100644 --- a/src/fix_restrain.cpp +++ b/src/fix_restrain.cpp @@ -33,7 +33,7 @@ using namespace LAMMPS_NS; using namespace FixConst; -using namespace MathConst; +using MathConst::DEG2RAD; 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); kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+4],false,lmp); kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp); - target[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp); - target[nrestrain] *= MY_PI / 180.0; + target[nrestrain] = DEG2RAD * utils::numeric(FLERR,arg[iarg+6],false,lmp); iarg += 7; } else if (strcmp(arg[iarg],"dihedral") == 0) { 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); kstart[nrestrain] = utils::numeric(FLERR,arg[iarg+5],false,lmp); kstop[nrestrain] = utils::numeric(FLERR,arg[iarg+6],false,lmp); - target[nrestrain] = utils::numeric(FLERR,arg[iarg+7],false,lmp); - target[nrestrain] *= MY_PI / 180.0; + target[nrestrain] = DEG2RAD * utils::numeric(FLERR,arg[iarg+7],false,lmp); cos_target[nrestrain] = cos(target[nrestrain]); sin_target[nrestrain] = sin(target[nrestrain]); iarg += 8; diff --git a/src/image.cpp b/src/image.cpp index 33127fcf89..ee686bd653 100644 --- a/src/image.cpp +++ b/src/image.cpp @@ -40,7 +40,9 @@ #endif using namespace LAMMPS_NS; -using namespace MathConst; +using MathConst::DEG2RAD; +using MathConst::MY_PI; +using MathConst::MY_PI4; #define NCOLORS 140 #define NELEMENTS 109 @@ -61,8 +63,8 @@ Image::Image(LAMMPS *lmp, int nmap_caller) : Pointers(lmp) // defaults for 3d viz width = height = 512; - theta = 60.0 * MY_PI/180.0; - phi = 30.0 * MY_PI/180.0; + theta = 60.0 * DEG2RAD; + phi = 30.0 * DEG2RAD; zoom = 1.0; persp = 0.0; shiny = 1.0; diff --git a/src/math_const.h b/src/math_const.h index 93d129cf5d..1ad0b3e717 100644 --- a/src/math_const.h +++ b/src/math_const.h @@ -28,8 +28,10 @@ namespace MathConst { static constexpr double MY_PIS = 1.77245385090551602729; // sqrt(pi) static constexpr double MY_ISPI4 = 1.12837916709551257389; // 1/sqrt(pi/4) 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 DEG2RAD = MY_PI / 180.0; // degree to radians + static constexpr double RAD2DEG = 180.0 / MY_PI; // radians to degree } // namespace MathConst } // namespace LAMMPS_NS diff --git a/src/set.cpp b/src/set.cpp index 2966106345..d0de0b4e62 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -321,10 +321,7 @@ void Set::command(int narg, char **arg) } else if (strcmp(arg[iarg],"theta") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); - else { - dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); - dvalue *= MY_PI/180.0; - } + else dvalue = DEG2RAD * utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->line_flag) error->all(FLERR,"Cannot set this attribute for this atom style"); set(THETA); diff --git a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml index bcb672321e..a6c5844b6c 100644 --- a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml +++ b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml @@ -1,7 +1,8 @@ --- -lammps_version: 10 Feb 2021 -date_generated: Fri Feb 26 23:09:58 2021 +lammps_version: 17 Feb 2022 +date_generated: Thu Mar 17 19:43:17 2022 epsilon: 2e-14 +skip_tests: prerequisites: ! | atom full fix spring/rg @@ -11,9 +12,9 @@ post_commands: ! | fix test solute spring/rg 10.0 NULL input_file: in.fourmol natoms: 29 -global_scalar: 2.28284405113276 +global_scalar: 2.2828440511327632 run_pos: ! |2 - 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