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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-09-10 03:29:32 -04:00
parent ab899861d5
commit 7e6bd892ed
78 changed files with 473 additions and 412 deletions
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157
src/angle.cpp
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@ -368,17 +368,17 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
called by AngleAmoeba for its 4-body angle term
------------------------------------------------------------------------- */
void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
double eangle,
void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond, double eangle,
double *f1, double *f2, double *f3, double *f4)
{
double eanglefourth,v[6];
double eanglefourth, v[6];
if (eflag_either) {
if (eflag_global) {
if (newton_bond) energy += eangle;
if (newton_bond)
energy += eangle;
else {
eanglefourth = FOURTH*eangle;
eanglefourth = FOURTH * eangle;
if (i < nlocal) energy += eanglefourth;
if (j < nlocal) energy += eanglefourth;
if (k < nlocal) energy += eanglefourth;
@ -386,7 +386,7 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
}
}
if (eflag_atom) {
eanglefourth = FOURTH*eangle;
eanglefourth = FOURTH * eangle;
if (newton_bond || i < nlocal) eatom[i] += eanglefourth;
if (newton_bond || j < nlocal) eatom[j] += eanglefourth;
if (newton_bond || k < nlocal) eatom[k] += eanglefourth;
@ -396,12 +396,12 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
if (vflag_either) {
double **x = atom->x;
v[0] = x[i][0]*f1[0] + x[j][0]*f2[0] + x[k][0]*f3[0] + x[m][0]*f4[0];
v[1] = x[i][1]*f1[1] + x[j][1]*f2[1] + x[k][1]*f3[1] + x[m][1]*f4[1];
v[2] = x[i][2]*f1[2] + x[j][2]*f2[2] + x[k][2]*f3[2] + x[m][2]*f4[2];
v[3] = x[i][0]*f1[1] + x[j][0]*f2[1] + x[k][0]*f3[1] + x[m][0]*f4[1];
v[4] = x[i][0]*f1[2] + x[j][0]*f2[2] + x[k][0]*f3[2] + x[m][0]*f4[2];
v[5] = x[i][1]*f1[2] + x[j][1]*f2[2] + x[k][1]*f3[2] + x[m][1]*f4[2];
v[0] = x[i][0] * f1[0] + x[j][0] * f2[0] + x[k][0] * f3[0] + x[m][0] * f4[0];
v[1] = x[i][1] * f1[1] + x[j][1] * f2[1] + x[k][1] * f3[1] + x[m][1] * f4[1];
v[2] = x[i][2] * f1[2] + x[j][2] * f2[2] + x[k][2] * f3[2] + x[m][2] * f4[2];
v[3] = x[i][0] * f1[1] + x[j][0] * f2[1] + x[k][0] * f3[1] + x[m][0] * f4[1];
v[4] = x[i][0] * f1[2] + x[j][0] * f2[2] + x[k][0] * f3[2] + x[m][0] * f4[2];
v[5] = x[i][1] * f1[2] + x[j][1] * f2[2] + x[k][1] * f3[2] + x[m][1] * f4[2];
if (vflag_global) {
if (newton_bond) {
@ -417,88 +417,87 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
if (j < nlocal) prefactor += 1.0;
if (k < nlocal) prefactor += 1.0;
if (m < nlocal) prefactor += 1.0;
virial[0] += prefactor*FOURTH*v[0];
virial[1] += prefactor*FOURTH*v[1];
virial[2] += prefactor*FOURTH*v[2];
virial[3] += prefactor*FOURTH*v[3];
virial[4] += prefactor*FOURTH*v[4];
virial[5] += prefactor*FOURTH*v[5];
virial[0] += prefactor * FOURTH * v[0];
virial[1] += prefactor * FOURTH * v[1];
virial[2] += prefactor * FOURTH * v[2];
virial[3] += prefactor * FOURTH * v[3];
virial[4] += prefactor * FOURTH * v[4];
virial[5] += prefactor * FOURTH * v[5];
}
}
if (vflag_atom) {
if (newton_bond || i < nlocal) {
vatom[i][0] += FOURTH*v[0];
vatom[i][1] += FOURTH*v[1];
vatom[i][2] += FOURTH*v[2];
vatom[i][3] += FOURTH*v[3];
vatom[i][4] += FOURTH*v[4];
vatom[i][5] += FOURTH*v[5];
vatom[i][0] += FOURTH * v[0];
vatom[i][1] += FOURTH * v[1];
vatom[i][2] += FOURTH * v[2];
vatom[i][3] += FOURTH * v[3];
vatom[i][4] += FOURTH * v[4];
vatom[i][5] += FOURTH * v[5];
}
if (newton_bond || j < nlocal) {
vatom[j][0] += FOURTH*v[0];
vatom[j][1] += FOURTH*v[1];
vatom[j][2] += FOURTH*v[2];
vatom[j][3] += FOURTH*v[3];
vatom[j][4] += FOURTH*v[4];
vatom[j][5] += FOURTH*v[5];
vatom[j][0] += FOURTH * v[0];
vatom[j][1] += FOURTH * v[1];
vatom[j][2] += FOURTH * v[2];
vatom[j][3] += FOURTH * v[3];
vatom[j][4] += FOURTH * v[4];
vatom[j][5] += FOURTH * v[5];
}
if (newton_bond || k < nlocal) {
vatom[k][0] += FOURTH*v[0];
vatom[k][1] += FOURTH*v[1];
vatom[k][2] += FOURTH*v[2];
vatom[k][3] += FOURTH*v[3];
vatom[k][4] += FOURTH*v[4];
vatom[k][5] += FOURTH*v[5];
vatom[k][0] += FOURTH * v[0];
vatom[k][1] += FOURTH * v[1];
vatom[k][2] += FOURTH * v[2];
vatom[k][3] += FOURTH * v[3];
vatom[k][4] += FOURTH * v[4];
vatom[k][5] += FOURTH * v[5];
}
if (newton_bond || m < nlocal) {
vatom[m][0] += FOURTH*v[0];
vatom[m][1] += FOURTH*v[1];
vatom[m][2] += FOURTH*v[2];
vatom[m][3] += FOURTH*v[3];
vatom[m][4] += FOURTH*v[4];
vatom[m][5] += FOURTH*v[5];
vatom[m][0] += FOURTH * v[0];
vatom[m][1] += FOURTH * v[1];
vatom[m][2] += FOURTH * v[2];
vatom[m][3] += FOURTH * v[3];
vatom[m][4] += FOURTH * v[4];
vatom[m][5] += FOURTH * v[5];
}
}
}
}
/* ----------------------------------------------------------------------
tally energy and virial into global and per-atom accumulators
called by AngleAmoeba for its 2-body Urey-Bradley H-H bond term
identical to Bond:ev_tally()
------------------------------------------------------------------------- */
void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
double ebond, double fbond,
void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond, double ebond, double fbond,
double delx, double dely, double delz)
{
double ebondhalf,v[6];
double ebondhalf, v[6];
if (eflag_either) {
if (eflag_global) {
if (newton_bond) energy += ebond;
if (newton_bond)
energy += ebond;
else {
ebondhalf = 0.5*ebond;
ebondhalf = 0.5 * ebond;
if (i < nlocal) energy += ebondhalf;
if (j < nlocal) energy += ebondhalf;
}
}
if (eflag_atom) {
ebondhalf = 0.5*ebond;
ebondhalf = 0.5 * ebond;
if (newton_bond || i < nlocal) eatom[i] += ebondhalf;
if (newton_bond || j < nlocal) eatom[j] += ebondhalf;
}
}
if (vflag_either) {
v[0] = delx*delx*fbond;
v[1] = dely*dely*fbond;
v[2] = delz*delz*fbond;
v[3] = delx*dely*fbond;
v[4] = delx*delz*fbond;
v[5] = dely*delz*fbond;
v[0] = delx * delx * fbond;
v[1] = dely * dely * fbond;
v[2] = delz * delz * fbond;
v[3] = delx * dely * fbond;
v[4] = delx * delz * fbond;
v[5] = dely * delz * fbond;
if (vflag_global) {
if (newton_bond) {
@ -510,40 +509,40 @@ void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
virial[5] += v[5];
} else {
if (i < nlocal) {
virial[0] += 0.5*v[0];
virial[1] += 0.5*v[1];
virial[2] += 0.5*v[2];
virial[3] += 0.5*v[3];
virial[4] += 0.5*v[4];
virial[5] += 0.5*v[5];
virial[0] += 0.5 * v[0];
virial[1] += 0.5 * v[1];
virial[2] += 0.5 * v[2];
virial[3] += 0.5 * v[3];
virial[4] += 0.5 * v[4];
virial[5] += 0.5 * v[5];
}
if (j < nlocal) {
virial[0] += 0.5*v[0];
virial[1] += 0.5*v[1];
virial[2] += 0.5*v[2];
virial[3] += 0.5*v[3];
virial[4] += 0.5*v[4];
virial[5] += 0.5*v[5];
virial[0] += 0.5 * v[0];
virial[1] += 0.5 * v[1];
virial[2] += 0.5 * v[2];
virial[3] += 0.5 * v[3];
virial[4] += 0.5 * v[4];
virial[5] += 0.5 * v[5];
}
}
}
if (vflag_atom) {
if (newton_bond || i < nlocal) {
vatom[i][0] += 0.5*v[0];
vatom[i][1] += 0.5*v[1];
vatom[i][2] += 0.5*v[2];
vatom[i][3] += 0.5*v[3];
vatom[i][4] += 0.5*v[4];
vatom[i][5] += 0.5*v[5];
vatom[i][0] += 0.5 * v[0];
vatom[i][1] += 0.5 * v[1];
vatom[i][2] += 0.5 * v[2];
vatom[i][3] += 0.5 * v[3];
vatom[i][4] += 0.5 * v[4];
vatom[i][5] += 0.5 * v[5];
}
if (newton_bond || j < nlocal) {
vatom[j][0] += 0.5*v[0];
vatom[j][1] += 0.5*v[1];
vatom[j][2] += 0.5*v[2];
vatom[j][3] += 0.5*v[3];
vatom[j][4] += 0.5*v[4];
vatom[j][5] += 0.5*v[5];
vatom[j][0] += 0.5 * v[0];
vatom[j][1] += 0.5 * v[1];
vatom[j][2] += 0.5 * v[2];
vatom[j][3] += 0.5 * v[3];
vatom[j][4] += 0.5 * v[4];
vatom[j][5] += 0.5 * v[5];
}
}
}