ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

revert force flip on couple of files

Browse Source
This commit is contained in:
Steve Plimpton
2022-04-11 13:53:47 -06:00
parent 82e5b46361
commit 73d4d243f4
2 changed files with 24 additions and 26 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
src/AMOEBA/amoeba_repulsion.cpp
View File

@ -334,22 +334,20 @@ void PairAmoeba::repulsion()
erepulse += e;
//fprintf(fp,"REPUL %d %d %15.12g %15.12g\n",atom->tag[i],atom->tag[j],r,e);
// increment force-based gradient and torque on atom I
f[i][0] += frcx;
f[i][1] += frcy;
f[i][2] += frcz;
f[i][0] -= frcx;
f[i][1] -= frcy;
f[i][2] -= frcz;
tq[i][0] += ttri[0];
tq[i][1] += ttri[1];
tq[i][2] += ttri[2];
// increment force-based gradient and torque on atom J
f[j][0] -= frcx;
f[j][1] -= frcy;
f[j][2] -= frcz;
f[j][0] += frcx;
f[j][1] += frcy;
f[j][2] += frcz;
tq[j][0] += ttrk[0];
tq[j][1] += ttrk[1];
tq[j][2] += ttrk[2];

36
src/AMOEBA/amoeba_utils.cpp
View File

@ -1016,8 +1016,8 @@ void PairAmoeba::torque2force(int i, double *trq,
if (axetyp == ZONLY) {
for (j = 0; j < 3; j++) {
du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
f[ia][j] -= du;
f[ib][j] += du;
f[ia][j] += du;
f[ib][j] -= du;
frcz[j] += du;
}
@ -1027,9 +1027,9 @@ void PairAmoeba::torque2force(int i, double *trq,
for (j = 0; j < 3; j++) {
du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
dv = -uv[j]*dphidu/(vsiz*uvsin);
f[ia][j] -= du;
f[ic][j] -= dv;
f[ib][j] += du + dv;
f[ia][j] += du;
f[ic][j] += dv;
f[ib][j] -= du + dv;
frcz[j] += du;
frcx[j] += dv;
}
@ -1040,9 +1040,9 @@ void PairAmoeba::torque2force(int i, double *trq,
for (j = 0; j < 3; j++) {
du = uv[j]*dphidv/(usiz*uvsin) + 0.5*uw[j]*dphidw/usiz;
dv = -uv[j]*dphidu/(vsiz*uvsin) + 0.5*vw[j]*dphidw/vsiz;
f[ia][j] -= du;
f[ic][j] -= dv;
f[ib][j] += du + dv;
f[ia][j] += du;
f[ic][j] += dv;
f[ib][j] -= du + dv;
frcz[j] += du;
frcx[j] += dv;
}
@ -1054,10 +1054,10 @@ void PairAmoeba::torque2force(int i, double *trq,
du = ur[j]*dphidr/(usiz*ursin) + us[j]*dphids/usiz;
dv = (vssin*s[j]-vscos*t1[j])*dphidu / (vsiz*(ut1sin+ut2sin));
dw = (wssin*s[j]-wscos*t2[j])*dphidu / (wsiz*(ut1sin+ut2sin));
f[ia][j] -= du;
f[ic][j] -= dv;
f[id][j] -= dw;
f[ib][j] += du + dv + dw;
f[ia][j] += du;
f[ic][j] += dv;
f[id][j] += dw;
f[ib][j] -= du + dv + dw;
frcz[j] += du;
frcx[j] += dv;
frcy[j] += dw;
@ -1096,8 +1096,8 @@ void PairAmoeba::torque2force(int i, double *trq,
eps[2] = del[0]*w[1] - del[1]*w[0];
for (j = 0; j < 3; j++) {
dw = del[j]*dphidr/(wsiz*rwsin) + eps[j]*dphiddel*wpcos/(wsiz*psiz);
f[id][j] -= dw;
f[ib][j] += dw;
f[id][j] += dw;
f[ib][j] -= dw;
frcy[j] += dw;
}
r[0] = v[0] + w[0];
@ -1121,8 +1121,8 @@ void PairAmoeba::torque2force(int i, double *trq,
eps[2] = del[0]*u[1] - del[1]*u[0];
for (j = 0; j < 3; j++) {
du = del[j]*dphidr/(usiz*rusin) + eps[j]*dphiddel*upcos/(usiz*psiz);
f[ia][j] -= du;
f[ib][j] += du;
f[ia][j] += du;
f[ib][j] -= du;
frcz[j] += du;
}
r[0] = u[0] + w[0];
@ -1146,8 +1146,8 @@ void PairAmoeba::torque2force(int i, double *trq,
eps[2] = del[0]*v[1] - del[1]*v[0];
for (j = 0; j < 3; j++) {
dv = del[j]*dphidr/(vsiz*rvsin) + eps[j]*dphiddel*vpcos/(vsiz*psiz);
f[ic][j] -= dv;
f[ib][j] += dv;
f[ic][j] += dv;
f[ib][j] -= dv;
frcx[j] += dv;
}
}