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removed print statements

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This commit is contained in:
phankl
2022-06-01 17:38:03 +01:00
parent b89acb15a6
commit 59eadfecc4
1 changed files with 28 additions and 54 deletions
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82
src/MESONT/pair_mesocnt.cpp
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@ -323,20 +323,23 @@ void PairMesoCNT::mesolj()
double calpha = cos(param[1]);
double salpha = sin(param[1]);
double hsq = param[0] * param[0];
double ceta = calpha * param[4];
double seta = salpha * param[4];
double dsq1 = seta * seta;
double dsq1 = hsq + seta * seta;
if (ceta < param[2]) dsq1 += pow(ceta - param[2], 2);
else if (ceta > param[3]) dsq1 += pow(ceta - param[3], 2);
ceta = calpha * param[5];
seta = salpha * param[5];
double dsq2 = seta * seta;
double dsq2 = hsq + seta * seta;
if (ceta < param[2]) dsq2 += pow(ceta - param[2], 2);
else if (ceta > param[3]) dsq2 += pow(ceta - param[3], 2);
if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
int jj1, jj2;
if (dsq1 < dsq2) {
@ -358,12 +361,11 @@ void PairMesoCNT::mesolj()
jj2 = j1;
}
double evdwl1 = 0.0;
double evdwl2 = 0.0;
// first force contribution
fsemi(param, evdwl1, fend, flocal);
fsemi(param, evdwl, fend, flocal);
if (evdwl == 0.0) continue;
// transform to global coordinate system
@ -397,32 +399,28 @@ void PairMesoCNT::mesolj()
scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
bool seg1 = (atom->tag[i1] == 958412 && atom->tag[i2] == 958413) || (atom->tag[i1] == 958413 && atom->tag[i2] == 958412);
bool seg2 = (atom->tag[jj1] == 320636 && atom->tag[jj2] == 320637) || (atom->tag[jj1] == 320637 && atom->tag[jj2] == 320636);
if (seg1 && seg2) {
printf("\n");
printf("tags: %d %d\n", atom->tag[jj1], atom->tag[jj2]);
printf("param: %f %f %f %f %f %f %f\n", param[0], param[1], param[2], param[3], param[4], param[5], param[6]);
printf("m: %f %f %f\n", m[0], m[1], m[2]);
printf("basis 1: %f %f %f\n", basis[0][0], basis[0][1], basis[0][2]);
printf("basis 2: %f %f %f\n", basis[1][0], basis[1][1], basis[1][2]);
printf("basis 3: %f %f %f\n\n", basis[2][0], basis[2][1], basis[2][2]);
printf("fglobal 1: %f %f %f\n", fglobal[0][0], fglobal[0][1], fglobal[0][2]);
printf("fglobal 2: %f %f %f\n", fglobal[1][0], fglobal[1][1], fglobal[1][2]);
printf("fglobal 3: %f %f %f\n", fglobal[2][0], fglobal[2][1], fglobal[2][2]);
printf("fglobal 4: %f %f %f\n", fglobal[3][0], fglobal[3][1], fglobal[3][2]);
printf("fend: %f\n", fend);
printf("\n");
}
// add energy
if (eflag_either) {
evdwl = 0.5 * evdwl;
double evdwl_atom = 0.25 * evdwl;
if (eflag_global) eng_vdwl += evdwl;
if (eflag_atom) {
eatom[i1] += evdwl_atom;
eatom[i2] += evdwl_atom;
eatom[jj1] += evdwl_atom;
eatom[jj2] += evdwl_atom;
}
}
// second force contribution
param[6] += lp;
fsemi(param, evdwl2, fend, flocal);
fsemi(param, evdwl, fend, flocal);
if (evdwl == 0.0) continue;
// transform to global coordinate system
matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
@ -456,18 +454,11 @@ void PairMesoCNT::mesolj()
scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
sub3(f[jj2], fglobal[3], f[jj2]);
scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
if (seg1 && seg2) {
printf("fglobal 1: %f %f %f\n", fglobal[0][0], fglobal[0][1], fglobal[0][2]);
printf("fglobal 2: %f %f %f\n", fglobal[1][0], fglobal[1][1], fglobal[1][2]);
printf("fglobal 3: %f %f %f\n", fglobal[2][0], fglobal[2][1], fglobal[2][2]);
printf("fglobal 4: %f %f %f\n", fglobal[3][0], fglobal[3][1], fglobal[3][2]);
printf("fend: %f\n", fend);
printf("\n");
}
// add energy
if (eflag_either) {
evdwl = 0.5 * (evdwl1 - evdwl2);
evdwl = -0.5 * evdwl;
double evdwl_atom = 0.25 * evdwl;
if (eflag_global) eng_vdwl += evdwl;
if (eflag_atom) {
@ -759,8 +750,6 @@ void PairMesoCNT::bond_neigh()
atom2 = atom->map(special[i][1]);
special_local[i][1] = domain->closest_image(i, atom2);
}
// printf("%d %d %d (%d) %d (%d)\n", atom->tag[i], nspecial[i][0], atom->tag[atom1], atom1, atom->tag[atom2], atom2);
}
int *numneigh = list->numneigh;
@ -980,21 +969,6 @@ void PairMesoCNT::bond_neigh()
}
}
/*
for (int i = 0; i < nbondlist; i++) {
printf("bond: %d\n", i + 1);
for (int j = 0; j < reduced_nlist[i]; j++)
printf("%d ", atom->tag[reduced_neighlist[i][j]]);
printf("\n");
for (int j = 0; j < numchainlist[i]; j++) {
printf("chain %d: ", j + 1);
for (int k = 0; k < nchainlist[i][j]; k++)
printf("%d ", atom->tag[chainlist[i][j][k]]);
printf("\n");
}
}
*/
// destroy remaining temporary arrays for chain creation
memory->destroy(reduced_neighlist);