Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F79607489
fix_rigid_omp.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Tue, Aug 27, 08:24
Size
21 KB
Mime Type
text/x-c
Expires
Thu, Aug 29, 08:24 (2 d)
Engine
blob
Format
Raw Data
Handle
20207983
Attached To
rLAMMPS lammps
fix_rigid_omp.cpp
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#include "fix_rigid_omp.h"
#include "atom.h"
#include "atom_vec_ellipsoid.h"
#include "atom_vec_line.h"
#include "atom_vec_tri.h"
#include "comm.h"
#include "domain.h"
#include <string.h>
#if defined(_OPENMP)
#include <omp.h>
#endif
#include "math_extra.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace FixConst;
using namespace MathConst;
enum{SINGLE,MOLECULE,GROUP}; // same as in FixRigid
#define EINERTIA 0.4 // moment of inertia prefactor for ellipsoid
typedef struct { double x,y,z; } dbl3_t;
#if defined(__GNUC__)
#define _noalias __restrict
#else
#define _noalias
#endif
/* ---------------------------------------------------------------------- */
void FixRigidOMP::initial_integrate(int vflag)
{
int ibody;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(ibody) schedule(static)
#endif
for (ibody = 0; ibody < nbody; ibody++) {
// update vcm by 1/2 step
const double dtfm = dtf / masstotal[ibody];
vcm[ibody][0] += dtfm * fcm[ibody][0] * fflag[ibody][0];
vcm[ibody][1] += dtfm * fcm[ibody][1] * fflag[ibody][1];
vcm[ibody][2] += dtfm * fcm[ibody][2] * fflag[ibody][2];
// update xcm by full step
xcm[ibody][0] += dtv * vcm[ibody][0];
xcm[ibody][1] += dtv * vcm[ibody][1];
xcm[ibody][2] += dtv * vcm[ibody][2];
// update angular momentum by 1/2 step
angmom[ibody][0] += dtf * torque[ibody][0] * tflag[ibody][0];
angmom[ibody][1] += dtf * torque[ibody][1] * tflag[ibody][1];
angmom[ibody][2] += dtf * torque[ibody][2] * tflag[ibody][2];
// compute omega at 1/2 step from angmom at 1/2 step and current q
// update quaternion a full step via Richardson iteration
// returns new normalized quaternion, also updated omega at 1/2 step
// update ex,ey,ez to reflect new quaternion
MathExtra::angmom_to_omega(angmom[ibody],ex_space[ibody],ey_space[ibody],
ez_space[ibody],inertia[ibody],omega[ibody]);
MathExtra::richardson(quat[ibody],angmom[ibody],omega[ibody],
inertia[ibody],dtq);
MathExtra::q_to_exyz(quat[ibody],
ex_space[ibody],ey_space[ibody],ez_space[ibody]);
} // end of omp parallel for
// virial setup before call to set_xv
if (vflag) v_setup(vflag);
else evflag = 0;
// set coords/orient and velocity/rotation of atoms in rigid bodies
// from quarternion and omega
if (triclinic)
if (evflag)
set_xv_thr<1,1>();
else
set_xv_thr<1,0>();
else
if (evflag)
set_xv_thr<0,1>();
else
set_xv_thr<0,0>();
}
/* ---------------------------------------------------------------------- */
void FixRigidOMP::final_integrate()
{
double * const * _noalias const x = atom->x;
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * const * const torque_one = atom->torque;
const tagint * _noalias const image = atom->image;
const int nlocal = atom->nlocal;
// sum over atoms to get force and torque on rigid body
// we have 3 different strategies for multi-threading this.
if (rstyle == SINGLE) {
// we have just one rigid body. use OpenMP reduction to get sum[]
double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0;
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
if (ibody < 0) continue;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
const double dx = unwrap[0] - xcm[0][0];
const double dy = unwrap[1] - xcm[0][1];
const double dz = unwrap[2] - xcm[0][2];
s0 += f[i].x;
s1 += f[i].y;
s2 += f[i].z;
s3 += dy*f[i].z - dz*f[i].y;
s4 += dz*f[i].x - dx*f[i].z;
s5 += dx*f[i].y - dy*f[i].x;
if (extended && (eflags[i] & TORQUE)) {
s3 += torque_one[i][0];
s4 += torque_one[i][1];
s5 += torque_one[i][2];
}
}
sum[0][0]=s0; sum[0][1]=s1; sum[0][2]=s2;
sum[0][3]=s3; sum[0][4]=s4; sum[0][5]=s5;
} else if (rstyle == GROUP) {
// we likely have only a rather number of groups so we loops
// over bodies and thread over all atoms for each of them.
for (int ib = 0; ib < nbody; ++ib) {
double s0=0.0,s1=0.0,s2=0.0,s3=0.0,s4=0.0,s5=0.0;
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) shared(ib) reduction(+:s0,s1,s2,s3,s4,s5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
if (ibody != ib) continue;
s0 += f[i].x;
s1 += f[i].y;
s2 += f[i].z;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
const double dx = unwrap[0] - xcm[ibody][0];
const double dy = unwrap[1] - xcm[ibody][1];
const double dz = unwrap[2] - xcm[ibody][2];
s3 += dy*f[i].z - dz*f[i].y;
s4 += dz*f[i].x - dx*f[i].z;
s5 += dx*f[i].y - dy*f[i].x;
if (extended && (eflags[i] & TORQUE)) {
s3 += torque_one[i][0];
s4 += torque_one[i][1];
s5 += torque_one[i][2];
}
}
sum[ib][0]=s0; sum[ib][1]=s1; sum[ib][2]=s2;
sum[ib][3]=s3; sum[ib][4]=s4; sum[ib][5]=s5;
}
} else if (rstyle == MOLECULE) {
// we likely have a large number of rigid objects with only a
// a few atoms each. so we loop over all atoms for all threads
// and then each thread only processes some bodies.
const int nthreads=comm->nthreads;
memset(&sum[0][0],0,6*nbody*sizeof(double));
#if defined(_OPENMP)
#pragma omp parallel default(none)
#endif
{
#if defined(_OPENMP)
const int tid = omp_get_thread_num();
#else
const int tid = 0;
#endif
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
if ((ibody < 0) || (ibody % nthreads != tid)) continue;
double unwrap[3];
domain->unmap(x[i],image[i],unwrap);
const double dx = unwrap[0] - xcm[ibody][0];
const double dy = unwrap[1] - xcm[ibody][1];
const double dz = unwrap[2] - xcm[ibody][2];
const double s0 = f[i].x;
const double s1 = f[i].y;
const double s2 = f[i].z;
double s3 = dy*s2 - dz*s1;
double s4 = dz*s0 - dx*s2;
double s5 = dx*s1 - dy*s0;
if (extended && (eflags[i] & TORQUE)) {
s3 += torque_one[i][0];
s4 += torque_one[i][1];
s5 += torque_one[i][2];
}
sum[ibody][0] += s0; sum[ibody][1] += s1; sum[ibody][2] += s2;
sum[ibody][3] += s3; sum[ibody][4] += s4; sum[ibody][5] += s5;
}
}
} else
error->all(FLERR,"rigid style is unsupported by fix rigid/omp");
MPI_Allreduce(sum[0],all[0],6*nbody,MPI_DOUBLE,MPI_SUM,world);
// update vcm and angmom
// include Langevin thermostat forces
// fflag,tflag = 0 for some dimensions in 2d
int ibody;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(ibody) schedule(static)
#endif
for (ibody = 0; ibody < nbody; ibody++) {
fcm[ibody][0] = all[ibody][0] + langextra[ibody][0];
fcm[ibody][1] = all[ibody][1] + langextra[ibody][1];
fcm[ibody][2] = all[ibody][2] + langextra[ibody][2];
torque[ibody][0] = all[ibody][3] + langextra[ibody][3];
torque[ibody][1] = all[ibody][4] + langextra[ibody][4];
torque[ibody][2] = all[ibody][5] + langextra[ibody][5];
// update vcm by 1/2 step
const double dtfm = dtf / masstotal[ibody];
vcm[ibody][0] += dtfm * fcm[ibody][0] * fflag[ibody][0];
vcm[ibody][1] += dtfm * fcm[ibody][1] * fflag[ibody][1];
vcm[ibody][2] += dtfm * fcm[ibody][2] * fflag[ibody][2];
// update angular momentum by 1/2 step
angmom[ibody][0] += dtf * torque[ibody][0] * tflag[ibody][0];
angmom[ibody][1] += dtf * torque[ibody][1] * tflag[ibody][1];
angmom[ibody][2] += dtf * torque[ibody][2] * tflag[ibody][2];
MathExtra::angmom_to_omega(angmom[ibody],ex_space[ibody],ey_space[ibody],
ez_space[ibody],inertia[ibody],omega[ibody]);
}
// set velocity/rotation of atoms in rigid bodies
// virial is already setup from initial_integrate
// triclinic only matters for virial calculation.
if (evflag)
if (triclinic)
set_v_thr<1,1>();
else
set_v_thr<0,1>();
else
set_v_thr<0,0>();
}
/* ----------------------------------------------------------------------
set space-frame coords and velocity of each atom in each rigid body
set orientation and rotation of extended particles
x = Q displace + Xcm, mapped back to periodic box
v = Vcm + (W cross (x - Xcm))
NOTE: this needs to be kept in sync with FixRigidNHOMP
------------------------------------------------------------------------- */
template <int TRICLINIC, int EVFLAG>
void FixRigidOMP::set_xv_thr()
{
dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const v = (dbl3_t *) atom->v[0];
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const tagint * _noalias const image = atom->image;
double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
const double xprd = domain->xprd;
const double yprd = domain->yprd;
const double zprd = domain->zprd;
const double xy = domain->xy;
const double xz = domain->xz;
const double yz = domain->yz;
// set x and v of each atom
const int nlocal = atom->nlocal;
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
if (ibody < 0) continue;
const dbl3_t &xcmi = * ((dbl3_t *) xcm[ibody]);
const dbl3_t &vcmi = * ((dbl3_t *) vcm[ibody]);
const dbl3_t &omegai = * ((dbl3_t *) omega[ibody]);
const int xbox = (image[i] & IMGMASK) - IMGMAX;
const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
const double deltaz = zbox*zprd;
// save old positions and velocities for virial
double x0,x1,x2,vx,vy,vz;
if (EVFLAG) {
x0 = x[i].x + deltax;
x1 = x[i].y + deltay;
x2 = x[i].z + deltaz;
vx = v[i].x;
vy = v[i].y;
vz = v[i].z;
}
// x = displacement from center-of-mass, based on body orientation
// v = vcm + omega around center-of-mass
MathExtra::matvec(ex_space[ibody],ey_space[ibody],
ez_space[ibody],displace[i],&x[i].x);
v[i].x = omegai.y*x[i].z - omegai.z*x[i].y + vcmi.x;
v[i].y = omegai.z*x[i].x - omegai.x*x[i].z + vcmi.y;
v[i].z = omegai.x*x[i].y - omegai.y*x[i].x + vcmi.z;
// add center of mass to displacement
// map back into periodic box via xbox,ybox,zbox
// for triclinic, add in box tilt factors as well
x[i].x += xcmi.x - deltax;
x[i].y += xcmi.y - deltay;
x[i].z += xcmi.z - deltaz;
// virial = unwrapped coords dotted into body constraint force
// body constraint force = implied force due to v change minus f external
// assume f does not include forces internal to body
// 1/2 factor b/c final_integrate contributes other half
// assume per-atom contribution is due to constraint force on that atom
if (EVFLAG) {
double massone,vr[6];
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
const double fc0 = 0.5*(massone*(v[i].x - vx)/dtf - f[i].x);
const double fc1 = 0.5*(massone*(v[i].y - vy)/dtf - f[i].y);
const double fc2 = 0.5*(massone*(v[i].z - vz)/dtf - f[i].z);
vr[0] = x0*fc0; vr[1] = x1*fc1; vr[2] = x2*fc2;
vr[3] = x0*fc1; vr[4] = x0*fc2; vr[5] = x1*fc2;
// Fix::v_tally() is not thread safe, so we do this manually here
// accumulate global virial into thread-local variables for reduction
if (vflag_global) {
v0 += vr[0];
v1 += vr[1];
v2 += vr[2];
v3 += vr[3];
v4 += vr[4];
v5 += vr[5];
}
// accumulate per atom virial directly since we parallelize over atoms.
if (vflag_atom) {
vatom[i][0] += vr[0];
vatom[i][1] += vr[1];
vatom[i][2] += vr[2];
vatom[i][3] += vr[3];
vatom[i][4] += vr[4];
vatom[i][5] += vr[5];
}
}
}
// second part of thread safe virial accumulation
// add global virial component after it was reduced across all threads
if (EVFLAG) {
if (vflag_global) {
virial[0] += v0;
virial[1] += v1;
virial[2] += v2;
virial[3] += v3;
virial[4] += v4;
virial[5] += v5;
}
}
// set orientation, omega, angmom of each extended particle
// XXX: extended particle info not yet multi-threaded
if (extended) {
double *shape,*quatatom,*inertiaatom;
double theta_body,theta;
double ione[3],exone[3],eyone[3],ezone[3],p[3][3];
AtomVecEllipsoid::Bonus *ebonus;
if (avec_ellipsoid) ebonus = avec_ellipsoid->bonus;
AtomVecLine::Bonus *lbonus;
if (avec_line) lbonus = avec_line->bonus;
AtomVecTri::Bonus *tbonus;
if (avec_tri) tbonus = avec_tri->bonus;
double **omega_one = atom->omega;
double **angmom_one = atom->angmom;
double **mu = atom->mu;
int *ellipsoid = atom->ellipsoid;
int *line = atom->line;
int *tri = atom->tri;
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
if (ibody < 0) continue;
if (eflags[i] & SPHERE) {
omega_one[i][0] = omega[ibody][0];
omega_one[i][1] = omega[ibody][1];
omega_one[i][2] = omega[ibody][2];
} else if (eflags[i] & ELLIPSOID) {
shape = ebonus[ellipsoid[i]].shape;
quatatom = ebonus[ellipsoid[i]].quat;
MathExtra::quatquat(quat[ibody],orient[i],quatatom);
MathExtra::qnormalize(quatatom);
ione[0] = EINERTIA*rmass[i] * (shape[1]*shape[1] + shape[2]*shape[2]);
ione[1] = EINERTIA*rmass[i] * (shape[0]*shape[0] + shape[2]*shape[2]);
ione[2] = EINERTIA*rmass[i] * (shape[0]*shape[0] + shape[1]*shape[1]);
MathExtra::q_to_exyz(quatatom,exone,eyone,ezone);
MathExtra::omega_to_angmom(omega[ibody],exone,eyone,ezone,ione,
angmom_one[i]);
} else if (eflags[i] & LINE) {
if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
else theta_body = -2.0*acos(quat[ibody][0]);
theta = orient[i][0] + theta_body;
while (theta <= MINUSPI) theta += TWOPI;
while (theta > MY_PI) theta -= TWOPI;
lbonus[line[i]].theta = theta;
omega_one[i][0] = omega[ibody][0];
omega_one[i][1] = omega[ibody][1];
omega_one[i][2] = omega[ibody][2];
} else if (eflags[i] & TRIANGLE) {
inertiaatom = tbonus[tri[i]].inertia;
quatatom = tbonus[tri[i]].quat;
MathExtra::quatquat(quat[ibody],orient[i],quatatom);
MathExtra::qnormalize(quatatom);
MathExtra::q_to_exyz(quatatom,exone,eyone,ezone);
MathExtra::omega_to_angmom(omega[ibody],exone,eyone,ezone,
inertiaatom,angmom_one[i]);
}
if (eflags[i] & DIPOLE) {
MathExtra::quat_to_mat(quat[ibody],p);
MathExtra::matvec(p,dorient[i],mu[i]);
MathExtra::snormalize3(mu[i][3],mu[i],mu[i]);
}
}
}
}
/* ----------------------------------------------------------------------
set space-frame velocity of each atom in a rigid body
set omega and angmom of extended particles
v = Vcm + (W cross (x - Xcm))
NOTE: this needs to be kept in sync with FixRigidNHOMP
------------------------------------------------------------------------- */
template <int TRICLINIC, int EVFLAG>
void FixRigidOMP::set_v_thr()
{
dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
dbl3_t * _noalias const v = (dbl3_t *) atom->v[0];
const dbl3_t * _noalias const f = (dbl3_t *) atom->f[0];
const double * _noalias const rmass = atom->rmass;
const double * _noalias const mass = atom->mass;
const int * _noalias const type = atom->type;
const tagint * _noalias const image = atom->image;
const double xprd = domain->xprd;
const double yprd = domain->yprd;
const double zprd = domain->zprd;
const double xy = domain->xy;
const double xz = domain->xz;
const double yz = domain->yz;
double v0=0.0,v1=0.0,v2=0.0,v3=0.0,v4=0.0,v5=0.0;
// set v of each atom
const int nlocal = atom->nlocal;
int i;
#if defined(_OPENMP)
#pragma omp parallel for default(none) private(i) reduction(+:v0,v1,v2,v3,v4,v5)
#endif
for (i = 0; i < nlocal; i++) {
const int ibody = body[i];
if (ibody < 0) continue;
const dbl3_t &vcmi = * ((dbl3_t *) vcm[ibody]);
const dbl3_t &omegai = * ((dbl3_t *) omega[ibody]);
double delta[3],vx,vy,vz;
MathExtra::matvec(ex_space[ibody],ey_space[ibody],
ez_space[ibody],displace[i],delta);
// save old velocities for virial
if (EVFLAG) {
vx = v[i].x;
vy = v[i].y;
vz = v[i].z;
}
v[i].x = omegai.y*delta[2] - omegai.z*delta[1] + vcmi.x;
v[i].y = omegai.z*delta[0] - omegai.x*delta[2] + vcmi.y;
v[i].z = omegai.x*delta[1] - omegai.y*delta[0] + vcmi.z;
// virial = unwrapped coords dotted into body constraint force
// body constraint force = implied force due to v change minus f external
// assume f does not include forces internal to body
// 1/2 factor b/c initial_integrate contributes other half
// assume per-atom contribution is due to constraint force on that atom
if (EVFLAG) {
double massone, vr[6];
if (rmass) massone = rmass[i];
else massone = mass[type[i]];
const int xbox = (image[i] & IMGMASK) - IMGMAX;
const int ybox = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
const int zbox = (image[i] >> IMG2BITS) - IMGMAX;
const double deltax = xbox*xprd + (TRICLINIC ? ybox*xy + zbox*xz : 0.0);
const double deltay = ybox*yprd + (TRICLINIC ? zbox*yz : 0.0);
const double deltaz = zbox*zprd;
const double fc0 = 0.5*(massone*(v[i].x - vx)/dtf - f[i].x);
const double fc1 = 0.5*(massone*(v[i].y - vy)/dtf - f[i].y);
const double fc2 = 0.5*(massone*(v[i].z - vz)/dtf - f[i].z);
const double x0 = x[i].x + deltax;
const double x1 = x[i].y + deltay;
const double x2 = x[i].z + deltaz;
vr[0] = x0*fc0; vr[1] = x1*fc1; vr[2] = x2*fc2;
vr[3] = x0*fc1; vr[4] = x0*fc2; vr[5] = x1*fc2;
// Fix::v_tally() is not thread safe, so we do this manually here
// accumulate global virial into thread-local variables and reduce them later
if (vflag_global) {
v0 += vr[0];
v1 += vr[1];
v2 += vr[2];
v3 += vr[3];
v4 += vr[4];
v5 += vr[5];
}
// accumulate per atom virial directly since we parallelize over atoms.
if (vflag_atom) {
vatom[i][0] += vr[0];
vatom[i][1] += vr[1];
vatom[i][2] += vr[2];
vatom[i][3] += vr[3];
vatom[i][4] += vr[4];
vatom[i][5] += vr[5];
}
}
} // end of parallel for
// second part of thread safe virial accumulation
// add global virial component after it was reduced across all threads
if (EVFLAG) {
if (vflag_global) {
virial[0] += v0;
virial[1] += v1;
virial[2] += v2;
virial[3] += v3;
virial[4] += v4;
virial[5] += v5;
}
}
// set omega, angmom of each extended particle
// XXX: extended particle info not yet multi-threaded
if (extended) {
double *shape,*quatatom,*inertiaatom;
double ione[3],exone[3],eyone[3],ezone[3];
AtomVecEllipsoid::Bonus *ebonus;
if (avec_ellipsoid) ebonus = avec_ellipsoid->bonus;
AtomVecTri::Bonus *tbonus;
if (avec_tri) tbonus = avec_tri->bonus;
double **omega_one = atom->omega;
double **angmom_one = atom->angmom;
int *ellipsoid = atom->ellipsoid;
int *tri = atom->tri;
for (int i = 0; i < nlocal; i++) {
const int ibody = body[i];
if (ibody < 0) continue;
if (eflags[i] & SPHERE) {
omega_one[i][0] = omega[ibody][0];
omega_one[i][1] = omega[ibody][1];
omega_one[i][2] = omega[ibody][2];
} else if (eflags[i] & ELLIPSOID) {
shape = ebonus[ellipsoid[i]].shape;
quatatom = ebonus[ellipsoid[i]].quat;
ione[0] = EINERTIA*rmass[i] * (shape[1]*shape[1] + shape[2]*shape[2]);
ione[1] = EINERTIA*rmass[i] * (shape[0]*shape[0] + shape[2]*shape[2]);
ione[2] = EINERTIA*rmass[i] * (shape[0]*shape[0] + shape[1]*shape[1]);
MathExtra::q_to_exyz(quatatom,exone,eyone,ezone);
MathExtra::omega_to_angmom(omega[ibody],exone,eyone,ezone,ione,
angmom_one[i]);
} else if (eflags[i] & LINE) {
omega_one[i][0] = omega[ibody][0];
omega_one[i][1] = omega[ibody][1];
omega_one[i][2] = omega[ibody][2];
} else if (eflags[i] & TRIANGLE) {
inertiaatom = tbonus[tri[i]].inertia;
quatatom = tbonus[tri[i]].quat;
MathExtra::q_to_exyz(quatatom,exone,eyone,ezone);
MathExtra::omega_to_angmom(omega[ibody],exone,eyone,ezone,
inertiaatom,angmom_one[i]);
}
}
}
}
Event Timeline
Log In to Comment