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use MY_PI everywhere, not M_PI.

This commit is contained in:
Axel Kohlmeyer 2020-04-13 11:34:00 -04:00
parent 5d2ec73c5d
commit 209a3fde71
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GPG Key ID: D9B44E93BF0C375A
8 changed files with 37 additions and 27 deletions
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2
lib/colvars/lepton/src/MSVC_erfc.h
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@ -8,7 +8,7 @@
* (VC11 has _MSC_VER=1700).
*/
#if defined(_MSC_VER) || defined (__MINGW32__)
#if defined(_MSC_VER) || defined(__MINGW32__)
#if !defined(M_PI)
#define M_PI 3.14159265358979323846264338327950288
#endif

14
src/GRANULAR/fix_wall_gran.cpp
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@ -1134,15 +1134,15 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
t2 = 8*dR*dR2*E*E*E;
t3 = 4*dR2*E;
sqrt1 = MAX(0, t0*(t1+2*t2)); // in case sqrt(0) < 0 due to precision issues
t4 = cbrt(t1+t2+THREEROOT3*M_PI*sqrt(sqrt1));
t4 = cbrt(t1+t2+THREEROOT3*MY_PI*sqrt(sqrt1));
t5 = t3/t4 + t4/E;
sqrt2 = MAX(0, 2*dR + t5);
t6 = sqrt(sqrt2);
sqrt3 = MAX(0, 4*dR - t5 + SIXROOT6*coh*M_PI*R2/(E*t6));
sqrt3 = MAX(0, 4*dR - t5 + SIXROOT6*coh*MY_PI*R2/(E*t6));
a = INVROOT6*(t6 + sqrt(sqrt3));
a2 = a*a;
knfac = normal_coeffs[0]*a;
Fne = knfac*a2/Reff - TWOPI*a2*sqrt(4*coh*E/(M_PI*a));
Fne = knfac*a2/Reff - TWOPI*a2*sqrt(4*coh*E/(MY_PI*a));
} else {
knfac = E; //Hooke
a = sqrt(dR);
@ -1192,11 +1192,11 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
vrel = sqrt(vrel);
if (normal_model == JKR) {
F_pulloff = 3*M_PI*coh*Reff;
F_pulloff = 3*MY_PI*coh*Reff;
Fncrit = fabs(Fne + 2*F_pulloff);
}
else if (normal_model == DMT) {
F_pulloff = 4*M_PI*coh*Reff;
F_pulloff = 4*MY_PI*coh*Reff;
Fncrit = fabs(Fne + 2*F_pulloff);
}
else{
@ -1589,8 +1589,8 @@ double FixWallGran::pulloff_distance(double radius)
double coh, E, a, dist;
coh = normal_coeffs[3];
E = normal_coeffs[0]*THREEQUARTERS;
a = cbrt(9*M_PI*coh*radius/(4*E));
dist = a*a/radius - 2*sqrt(M_PI*coh*a/E);
a = cbrt(9*MY_PI*coh*radius/(4*E));
dist = a*a/radius - 2*sqrt(MY_PI*coh*a/E);
return dist;
}

4
src/PERI/pair_peri_eps.cpp
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@ -30,10 +30,12 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "math_const.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */
@ -272,7 +274,7 @@ void PairPeriEPS::compute(int eflag, int vflag)
double horizon = cut[itype][itype];
double tdnorm = compute_DeviatoricForceStateNorm(i);
double pointwiseYieldvalue = 25.0 * yieldStress *
yieldStress / 8 / M_PI / pow(horizon,5);
yieldStress / 8 / MY_PI / pow(horizon,5);
double fsurf = (tdnorm * tdnorm)/2 - pointwiseYieldvalue;

12
src/USER-INTEL/pair_airebo_intel.cpp
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@ -49,8 +49,10 @@
#include "kspace.h"
#include "modify.h"
#include "suffix.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#ifdef __INTEL_OFFLOAD
#pragma offload_attribute(push, target(mic))
@ -637,8 +639,6 @@ namespace overloaded {
compared to original code.
---------------------------------------------------------------------- */
#define M_PI 3.14159265358979323846 /* pi */
#define CARBON 0
#define HYDROGEN 1
#define TOL 1.0e-9
@ -662,8 +662,8 @@ inline flt_t Sp(flt_t r, flt_t lo, flt_t hi, flt_t * del) {
if (del) *del = 0;
return 0;
} else {
t *= static_cast<flt_t>(M_PI);
if (del) *del = static_cast<flt_t>(-0.5 * M_PI)
t *= static_cast<flt_t>(MY_PI);
if (del) *del = static_cast<flt_t>(-0.5 * MY_PI)
* overloaded::sin(t) / (hi - lo);
return static_cast<flt_t>(0.5) * (1 + overloaded::cos(t));
}
@ -2248,7 +2248,7 @@ static fvec aut_Sp_deriv(fvec r, fvec lo, fvec hi, fvec * d) {
fvec c_1 = fvec::set1(1);
fvec c_0_5 = fvec::set1(0.5);
fvec c_m0_5 = fvec::set1(-0.5);
fvec c_PI = fvec::set1(M_PI);
fvec c_PI = fvec::set1(MY_PI);
bvec m_lo = fvec::cmple(r, lo);
bvec m_hi = fvec::cmpnlt(r, hi); // nlt == ge
bvec m_tr = bvec::kandn(m_lo, ~ m_hi);
@ -2273,7 +2273,7 @@ static fvec aut_Sp_deriv(fvec r, fvec lo, fvec hi, fvec * d) {
static fvec aut_mask_Sp(bvec mask, fvec r, fvec lo, fvec hi) {
fvec c_1 = fvec::set1(1);
fvec c_0_5 = fvec::set1(0.5);
fvec c_PI = fvec::set1(M_PI);
fvec c_PI = fvec::set1(MY_PI);
bvec m_lo = fvec::mask_cmple(mask, r, lo);
bvec m_hi = fvec::mask_cmpnlt(mask, r, hi); // nlt == ge
bvec m_tr = bvec::kandn(m_lo, bvec::kandn(m_hi, mask));

12
src/USER-MISC/fix_pimd.cpp
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@ -32,11 +32,13 @@
#include "atom.h"
#include "domain.h"
#include "update.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
enum{PIMD,NMPIMD,CMD};
@ -165,7 +167,7 @@ void FixPIMD::init()
const double Boltzmann = 1.3806488E-23; // SI unit: J/K
const double Plank = 6.6260755E-34; // SI unit: m^2 kg / s
double hbar = Plank / ( 2.0 * M_PI ) * sp;
double hbar = Plank / ( 2.0 * MY_PI ) * sp;
double beta = 1.0 / ( Boltzmann * input.nh_temp);
// - P / ( beta^2 * hbar^2) SI unit: s^-2
@ -181,7 +183,7 @@ void FixPIMD::init()
const double Boltzmann = force->boltz;
const double Plank = force->hplanck;
double hbar = Plank / ( 2.0 * M_PI );
double hbar = Plank / ( 2.0 * MY_PI );
double beta = 1.0 / (Boltzmann * nhc_temp);
double _fbond = 1.0 * np / (beta*beta*hbar*hbar) ;
@ -429,7 +431,7 @@ void FixPIMD::nmpimd_init()
for(int i=2; i<=np/2; i++)
{
lam[2*i-3] = lam[2*i-2] = 2.0 * np * (1.0 - 1.0 *cos(2.0*M_PI*(i-1)/np));
lam[2*i-3] = lam[2*i-2] = 2.0 * np * (1.0 - 1.0 *cos(2.0*MY_PI*(i-1)/np));
}
// Set up eigenvectors for non-degenerated modes
@ -444,8 +446,8 @@ void FixPIMD::nmpimd_init()
for(int i=0; i<(np-1)/2; i++) for(int j=0; j<np; j++)
{
M_x2xp[2*i+1][j] = sqrt(2.0) * cos ( 2.0 * M_PI * (i+1) * j / np) / np;
M_x2xp[2*i+2][j] = - sqrt(2.0) * sin ( 2.0 * M_PI * (i+1) * j / np) / np;
M_x2xp[2*i+1][j] = sqrt(2.0) * cos ( 2.0 * MY_PI * (i+1) * j / np) / np;
M_x2xp[2*i+2][j] = - sqrt(2.0) * sin ( 2.0 * MY_PI * (i+1) * j / np) / np;
}
// Set up Ut

8
src/USER-MISC/fix_rhok.cpp
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@ -25,9 +25,11 @@
#include "respa.h"
#include "update.h"
#include "citeme.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
static const char cite_fix_rhok[] =
"Bias on the collective density field (fix rhok):\n\n"
@ -70,9 +72,9 @@ FixRhok::FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv )
n[1] = force->inumeric(FLERR,inArgv[4]);
n[2] = force->inumeric(FLERR,inArgv[5]);
mK[0] = n[0]*(2*M_PI / (domain->boxhi[0] - domain->boxlo[0]));
mK[1] = n[1]*(2*M_PI / (domain->boxhi[1] - domain->boxlo[1]));
mK[2] = n[2]*(2*M_PI / (domain->boxhi[2] - domain->boxlo[2]));
mK[0] = n[0]*(2*MY_PI / (domain->boxhi[0] - domain->boxlo[0]));
mK[1] = n[1]*(2*MY_PI / (domain->boxhi[1] - domain->boxlo[1]));
mK[2] = n[2]*(2*MY_PI / (domain->boxhi[2] - domain->boxlo[2]));
mKappa = force->numeric(FLERR,inArgv[6]);
mRhoK0 = force->numeric(FLERR,inArgv[7]);

6
src/USER-QTB/fix_qbmsst.cpp
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@ -32,10 +32,12 @@
#include "memory.h"
#include "error.h"
#include "kspace.h"
#include "math_const.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
/* ----------------------------------------------------------------------
read parameters
@ -538,7 +540,7 @@ void FixQBMSST::initial_integrate(int /*vflag*/)
} else {
double energy_k= force->hplanck * fabs(f_k);
omega_H[k]=sqrt( energy_k * (0.5+1.0/( exp(energy_k/(force->boltz * t_current)) - 1.0 )) );
omega_H[k]*=alpha*sin((k-N_f)*M_PI/(2*alpha*N_f))/sin((k-N_f)*M_PI/(2*N_f));
omega_H[k]*=alpha*sin((k-N_f)*MY_PI/(2*alpha*N_f))/sin((k-N_f)*MY_PI/(2*N_f));
}
}
@ -547,7 +549,7 @@ void FixQBMSST::initial_integrate(int /*vflag*/)
time_H[n] = 0;
double t_n=(n-N_f);
for (int k = 0; k < 2*N_f; k++) {
double omega_k=(k-N_f)*M_PI/N_f;
double omega_k=(k-N_f)*MY_PI/N_f;
time_H[n] += omega_H[k]*(cos(omega_k*t_n));
}
time_H[n]/=(2.0*N_f);

6
src/USER-QTB/fix_qtb.cpp
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@ -29,11 +29,13 @@
#include "respa.h"
#include "comm.h"
#include "random_mars.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
/* ----------------------------------------------------------------------
read parameters
@ -195,7 +197,7 @@ void FixQTB::init()
} else {
double energy_k= force->hplanck * fabs(f_k);
omega_H[k]=sqrt( energy_k * (0.5+1.0/( exp(energy_k/(force->boltz * t_target)) - 1.0 )) );
omega_H[k]*=alpha*sin((k-N_f)*M_PI/(2*alpha*N_f))/sin((k-N_f)*M_PI/(2*N_f));
omega_H[k]*=alpha*sin((k-N_f)*MY_PI/(2*alpha*N_f))/sin((k-N_f)*MY_PI/(2*N_f));
}
}
@ -204,7 +206,7 @@ void FixQTB::init()
time_H[n] = 0;
double t_n=(n-N_f);
for (int k = 0; k < 2*N_f; k++) {
double omega_k=(k-N_f)*M_PI/N_f;
double omega_k=(k-N_f)*MY_PI/N_f;
time_H[n] += omega_H[k]*(cos(omega_k*t_n));
}
time_H[n]/=(2.0*N_f);