本文整理汇总了C++中Bond::single方法的典型用法代码示例。如果您正苦于以下问题：C++ Bond::single方法的具体用法？C++ Bond::single怎么用？C++ Bond::single使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Bond的用法示例。
在下文中一共展示了Bond::single方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: compute_bonds
int ComputeBondLocal::compute_bonds(int flag)
{
int i,m,n,nb,atom1,atom2,imol,iatom,btype;
tagint tagprev;
double dx,dy,dz,rsq;
double mass1,mass2,masstotal,invmasstotal;
double xcm[3],vcm[3];
double delr1[3],delr2[3],delv1[3],delv2[3];
double r12[3],vpar1,vpar2;
double vvib,vrotsq;
double inertia,omegasq;
double mvv2e;
double engpot,engtrans,engvib,engrot,fbond;
double *ptr;
double **x = atom->x;
double **v = atom->v;
int *type = atom->type;
double *mass = atom->mass;
double *rmass = atom->rmass;
tagint *tag = atom->tag;
int *num_bond = atom->num_bond;
tagint **bond_atom = atom->bond_atom;
int **bond_type = atom->bond_type;
int *mask = atom->mask;
int *molindex = atom->molindex;
int *molatom = atom->molatom;
Molecule **onemols = atom->avec->onemols;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
int molecular = atom->molecular;
Bond *bond = force->bond;
// communicate ghost velocities if needed
if (ghostvelflag && !initflag) comm->forward_comm_compute(this);
// loop over all atoms and their bonds
m = n = 0;
for (atom1 = 0; atom1 < nlocal; atom1++) {
if (!(mask[atom1] & groupbit)) continue;
if (molecular == 1) nb = num_bond[atom1];
else {
if (molindex[atom1] < 0) continue;
imol = molindex[atom1];
iatom = molatom[atom1];
nb = onemols[imol]->num_bond[iatom];
}
for (i = 0; i < nb; i++) {
if (molecular == 1) {
btype = bond_type[atom1][i];
atom2 = atom->map(bond_atom[atom1][i]);
} else {
tagprev = tag[atom1] - iatom - 1;
btype = onemols[imol]->bond_type[iatom][i];
atom2 = atom->map(onemols[imol]->bond_atom[iatom][i]+tagprev);
}
if (atom2 < 0 || !(mask[atom2] & groupbit)) continue;
if (newton_bond == 0 && tag[atom1] > tag[atom2]) continue;
if (btype == 0) continue;
if (!flag) {
m++;
continue;
}
dx = x[atom1][0] - x[atom2][0];
dy = x[atom1][1] - x[atom2][1];
dz = x[atom1][2] - x[atom2][2];
domain->minimum_image(dx,dy,dz);
rsq = dx*dx + dy*dy + dz*dz;
if (btype == 0) {
engpot = fbond = 0.0;
engvib = engrot = engtrans = omegasq = vvib = 0.0;
} else {
if (singleflag) engpot = bond->single(btype,rsq,atom1,atom2,fbond);
if (velflag) {
if (rmass) {
mass1 = rmass[atom1];
mass2 = rmass[atom2];
}
else {
mass1 = mass[type[atom1]];
mass2 = mass[type[atom2]];
}
masstotal = mass1+mass2;
invmasstotal = 1.0 / (masstotal);
xcm[0] = (mass1*x[atom1][0] + mass2*x[atom2][0]) * invmasstotal;
xcm[1] = (mass1*x[atom1][1] + mass2*x[atom2][1]) * invmasstotal;
xcm[2] = (mass1*x[atom1][2] + mass2*x[atom2][2]) * invmasstotal;
//.........这里部分代码省略.........
示例2: compute_bonds
int ComputeBondLocal::compute_bonds(int flag)
{
int i,m,n,nb,atom1,atom2,imol,iatom,btype;
tagint tagprev;
double delx,dely,delz,rsq;
double *ptr;
double **x = atom->x;
tagint *tag = atom->tag;
int *num_bond = atom->num_bond;
tagint **bond_atom = atom->bond_atom;
int **bond_type = atom->bond_type;
int *mask = atom->mask;
int *molindex = atom->molindex;
int *molatom = atom->molatom;
Molecule **onemols = atom->avec->onemols;
int nlocal = atom->nlocal;
int newton_bond = force->newton_bond;
int molecular = atom->molecular;
Bond *bond = force->bond;
double eng,fbond;
m = n = 0;
for (atom1 = 0; atom1 < nlocal; atom1++) {
if (!(mask[atom1] & groupbit)) continue;
if (molecular == 1) nb = num_bond[atom1];
else {
if (molindex[atom1] < 0) continue;
imol = molindex[atom1];
iatom = molatom[atom1];
nb = onemols[imol]->num_bond[iatom];
}
for (i = 0; i < nb; i++) {
if (molecular == 1) {
btype = bond_type[atom1][i];
atom2 = atom->map(bond_atom[atom1][i]);
} else {
tagprev = tag[atom1] - iatom - 1;
btype = atom->map(onemols[imol]->bond_type[iatom][i]);
atom2 = atom->map(onemols[imol]->bond_atom[iatom][i]+tagprev);
}
if (atom2 < 0 || !(mask[atom2] & groupbit)) continue;
if (newton_bond == 0 && tag[atom1] > tag[atom2]) continue;
if (btype == 0) continue;
if (flag) {
delx = x[atom1][0] - x[atom2][0];
dely = x[atom1][1] - x[atom2][1];
delz = x[atom1][2] - x[atom2][2];
domain->minimum_image(delx,dely,delz);
rsq = delx*delx + dely*dely + delz*delz;
if (singleflag && (btype > 0))
eng = bond->single(btype,rsq,atom1,atom2,fbond);
else eng = fbond = 0.0;
if (nvalues == 1) ptr = &vector[m];
else ptr = array[m];
for (n = 0; n < nvalues; n++) {
switch (bstyle[n]) {
case DIST:
ptr[n] = sqrt(rsq);
break;
case ENG:
ptr[n] = eng;
break;
case FORCE:
ptr[n] = sqrt(rsq)*fbond;
break;
}
}
}
m++;
}
}
return m;
}