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remove redundant code

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This commit is contained in:
Axel Kohlmeyer
2022-01-14 14:55:13 -05:00
parent 2213eb8d3f
commit dcb1ddb282
1 changed files with 24 additions and 39 deletions
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63
src/fix_move.cpp
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@ -522,7 +522,7 @@ void FixMove::initial_integrate(int /*vflag*/)
} }
} }
// for wiggle: X = X0 + A sin(w*dt) // for wiggle: X = X0 + A sin(w*dt)
} else if (mstyle == WIGGLE) { } else if (mstyle == WIGGLE) {
double arg = omega_rotate * delta; double arg = omega_rotate * delta;
@ -578,19 +578,19 @@ void FixMove::initial_integrate(int /*vflag*/)
} }
} }
// for rotate by right-hand rule around omega: // for rotate by right-hand rule around omega:
// P = point = vector = point of rotation // P = point = vector = point of rotation
// R = vector = axis of rotation // R = vector = axis of rotation
// w = omega of rotation (from period) // w = omega of rotation (from period)
// X0 = xoriginal = initial coord of atom // X0 = xoriginal = initial coord of atom
// R0 = runit = unit vector for R // R0 = runit = unit vector for R
// D = X0 - P = vector from P to X0 // D = X0 - P = vector from P to X0
// C = (D dot R0) R0 = projection of atom coord onto R line // C = (D dot R0) R0 = projection of atom coord onto R line
// A = D - C = vector from R line to X0 // A = D - C = vector from R line to X0
// B = R0 cross A = vector perp to A in plane of rotation // B = R0 cross A = vector perp to A in plane of rotation
// A,B define plane of circular rotation around R line // A,B define plane of circular rotation around R line
// X = P + C + A cos(w*dt) + B sin(w*dt) // X = P + C + A cos(w*dt) + B sin(w*dt)
// V = w R0 cross (A cos(w*dt) + B sin(w*dt)) // V = w R0 cross (A cos(w*dt) + B sin(w*dt))
} else if (mstyle == ROTATE) { } else if (mstyle == ROTATE) {
double arg = omega_rotate * delta; double arg = omega_rotate * delta;
@ -707,10 +707,10 @@ void FixMove::initial_integrate(int /*vflag*/)
} }
} }
// for variable: compute x,v from variables // for variable: compute x,v from variables
// NOTE: also allow for changes to extra attributes? // NOTE: also allow for changes to extra attributes?
// omega, angmom, theta, quat // omega, angmom, theta, quat
// only necessary if prescribed motion involves rotation // only necessary if prescribed motion involves rotation
} else if (mstyle == VARIABLE) { } else if (mstyle == VARIABLE) {
@ -778,21 +778,16 @@ void FixMove::initial_integrate(int /*vflag*/)
} else if (vxvarstr) { } else if (vxvarstr) {
if (vxvarstyle == EQUAL) v[i][0] = vx; if (vxvarstyle == EQUAL) v[i][0] = vx;
else v[i][0] = velocity[i][0]; else v[i][0] = velocity[i][0];
if (rmass) { x[i][0] += dtv * v[i][0];
x[i][0] += dtv * v[i][0];
} else {
x[i][0] += dtv * v[i][0];
}
} else { } else {
if (rmass) { if (rmass) {
dtfm = dtf / rmass[i]; dtfm = dtf / rmass[i];
v[i][0] += dtfm * f[i][0]; v[i][0] += dtfm * f[i][0];
x[i][0] += dtv * v[i][0];
} else { } else {
dtfm = dtf / mass[type[i]]; dtfm = dtf / mass[type[i]];
v[i][0] += dtfm * f[i][0]; v[i][0] += dtfm * f[i][0];
x[i][0] += dtv * v[i][0];
} }
x[i][0] += dtv * v[i][0];
} }
if (yvarstr && vyvarstr) { if (yvarstr && vyvarstr) {
@ -806,21 +801,16 @@ void FixMove::initial_integrate(int /*vflag*/)
} else if (vyvarstr) { } else if (vyvarstr) {
if (vyvarstyle == EQUAL) v[i][1] = vy; if (vyvarstyle == EQUAL) v[i][1] = vy;
else v[i][1] = velocity[i][1]; else v[i][1] = velocity[i][1];
if (rmass) { x[i][1] += dtv * v[i][1];
x[i][1] += dtv * v[i][1];
} else {
x[i][1] += dtv * v[i][1];
}
} else { } else {
if (rmass) { if (rmass) {
dtfm = dtf / rmass[i]; dtfm = dtf / rmass[i];
v[i][1] += dtfm * f[i][1]; v[i][1] += dtfm * f[i][1];
x[i][1] += dtv * v[i][1];
} else { } else {
dtfm = dtf / mass[type[i]]; dtfm = dtf / mass[type[i]];
v[i][1] += dtfm * f[i][1]; v[i][1] += dtfm * f[i][1];
x[i][1] += dtv * v[i][1];
} }
x[i][1] += dtv * v[i][1];
} }
if (zvarstr && vzvarstr) { if (zvarstr && vzvarstr) {
@ -834,21 +824,16 @@ void FixMove::initial_integrate(int /*vflag*/)
} else if (vzvarstr) { } else if (vzvarstr) {
if (vzvarstyle == EQUAL) v[i][2] = vz; if (vzvarstyle == EQUAL) v[i][2] = vz;
else v[i][2] = velocity[i][2]; else v[i][2] = velocity[i][2];
if (rmass) { x[i][2] += dtv * v[i][2];
x[i][2] += dtv * v[i][2];
} else {
x[i][2] += dtv * v[i][2];
}
} else { } else {
if (rmass) { if (rmass) {
dtfm = dtf / rmass[i]; dtfm = dtf / rmass[i];
v[i][2] += dtfm * f[i][2]; v[i][2] += dtfm * f[i][2];
x[i][2] += dtv * v[i][2];
} else { } else {
dtfm = dtf / mass[type[i]]; dtfm = dtf / mass[type[i]];
v[i][2] += dtfm * f[i][2]; v[i][2] += dtfm * f[i][2];
x[i][2] += dtv * v[i][2];
} }
x[i][2] += dtv * v[i][2];
} }
domain->remap_near(x[i],xold); domain->remap_near(x[i],xold);