mirror of https://github.com/lammps/lammps.git
replace (evil) tabs with (nice) spaces
This commit is contained in:
Axel Kohlmeyer
parent
30bca9f91e
commit
088a672196
304
src/special.cpp
304
src/special.cpp
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@ -822,20 +822,20 @@ void Special::angle_trim()
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int nsend = 0;
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for (i = 0; i < nlocal; i++) {
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for (j = 0; j < num_angle[i]; j++) {
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if (tag[i] != angle_atom2[i][j]) continue;
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m = atom->map(angle_atom1[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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m = atom->map(angle_atom3[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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if (tag[i] != angle_atom2[i][j]) continue;
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m = atom->map(angle_atom1[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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m = atom->map(angle_atom3[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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}
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for (j = 0; j < num_dihedral[i]; j++) {
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if (tag[i] != dihedral_atom2[i][j]) continue;
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m = atom->map(dihedral_atom1[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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m = atom->map(dihedral_atom3[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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m = atom->map(dihedral_atom4[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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if (tag[i] != dihedral_atom2[i][j]) continue;
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m = atom->map(dihedral_atom1[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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m = atom->map(dihedral_atom3[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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m = atom->map(dihedral_atom4[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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}
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}
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@ -853,51 +853,51 @@ void Special::angle_trim()
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nsend = 0;
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for (i = 0; i < nlocal; i++) {
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for (j = 0; j < num_angle[i]; j++) {
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if (tag[i] != angle_atom2[i][j]) continue;
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if (tag[i] != angle_atom2[i][j]) continue;
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m = atom->map(angle_atom1[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = angle_atom1[i][j] % nprocs;
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inbuf[nsend].atomID = angle_atom1[i][j];
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inbuf[nsend].partnerID = angle_atom3[i][j];
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nsend++;
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}
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m = atom->map(angle_atom1[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = angle_atom1[i][j] % nprocs;
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inbuf[nsend].atomID = angle_atom1[i][j];
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inbuf[nsend].partnerID = angle_atom3[i][j];
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nsend++;
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}
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m = atom->map(angle_atom3[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = angle_atom3[i][j] % nprocs;
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inbuf[nsend].atomID = angle_atom3[i][j];
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inbuf[nsend].partnerID = angle_atom1[i][j];
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nsend++;
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}
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m = atom->map(angle_atom3[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = angle_atom3[i][j] % nprocs;
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inbuf[nsend].atomID = angle_atom3[i][j];
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inbuf[nsend].partnerID = angle_atom1[i][j];
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nsend++;
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}
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}
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for (j = 0; j < num_dihedral[i]; j++) {
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if (tag[i] != dihedral_atom2[i][j]) continue;
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if (tag[i] != dihedral_atom2[i][j]) continue;
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m = atom->map(dihedral_atom1[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom1[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom1[i][j];
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inbuf[nsend].partnerID = dihedral_atom3[i][j];
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nsend++;
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}
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m = atom->map(dihedral_atom1[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom1[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom1[i][j];
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inbuf[nsend].partnerID = dihedral_atom3[i][j];
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nsend++;
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}
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m = atom->map(dihedral_atom3[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom3[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom3[i][j];
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inbuf[nsend].partnerID = dihedral_atom1[i][j];
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nsend++;
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}
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m = atom->map(dihedral_atom3[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom3[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom3[i][j];
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inbuf[nsend].partnerID = dihedral_atom1[i][j];
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nsend++;
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}
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m = atom->map(dihedral_atom4[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom4[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom4[i][j];
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inbuf[nsend].partnerID = dihedral_atom2[i][j];
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nsend++;
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}
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m = atom->map(dihedral_atom4[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom4[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom4[i][j];
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inbuf[nsend].partnerID = dihedral_atom2[i][j];
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nsend++;
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}
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}
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}
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@ -925,7 +925,7 @@ void Special::angle_trim()
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for (i = 0; i < nlocal; i++)
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for (j = 0; j < nspecial[i][1]; j++)
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flag[i][j] = 0;
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flag[i][j] = 0;
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// reset nspecial[1] and onethree for all owned atoms based on output info
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// based on owned info plus rendezvous output info
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@ -933,68 +933,68 @@ void Special::angle_trim()
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for (i = 0; i < nlocal; i++) {
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for (j = 0; j < num_angle[i]; j++) {
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if (tag[i] != angle_atom2[i][j]) continue;
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if (tag[i] != angle_atom2[i][j]) continue;
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m = atom->map(angle_atom1[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == angle_atom3[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(angle_atom1[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == angle_atom3[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(angle_atom3[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == angle_atom1[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(angle_atom3[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == angle_atom1[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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}
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for (j = 0; j < num_dihedral[i]; j++) {
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if (tag[i] != dihedral_atom2[i][j]) continue;
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if (tag[i] != dihedral_atom2[i][j]) continue;
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m = atom->map(dihedral_atom1[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == dihedral_atom3[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(dihedral_atom1[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == dihedral_atom3[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(dihedral_atom3[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == dihedral_atom1[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(dihedral_atom3[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == dihedral_atom1[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(dihedral_atom4[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == dihedral_atom2[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(dihedral_atom4[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][1]; k++)
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if (onethree[m][k] == dihedral_atom2[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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}
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}
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for (m = 0; m < nreturn; m++) {
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i = atom->map(outbuf[m].atomID);
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for (k = 0; k < nspecial[i][1]; k++)
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if (onethree[i][k] == outbuf[m].partnerID) {
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flag[i][k] = 1;
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break;
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}
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if (onethree[i][k] == outbuf[m].partnerID) {
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flag[i][k] = 1;
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break;
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}
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}
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memory->destroy(outbuf);
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// use flag values to compress onefour list for each atom
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@ -1002,11 +1002,11 @@ void Special::angle_trim()
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for (i = 0; i < nlocal; i++) {
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j = 0;
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while (j < nspecial[i][1]) {
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if (flag[i][j] == 0) {
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onethree[i][j] = onethree[i][nspecial[i][1]-1];
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flag[i][j] = flag[i][nspecial[i][1]-1];
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nspecial[i][1]--;
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} else j++;
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if (flag[i][j] == 0) {
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onethree[i][j] = onethree[i][nspecial[i][1]-1];
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flag[i][j] = flag[i][nspecial[i][1]-1];
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nspecial[i][1]--;
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} else j++;
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}
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}
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@ -1077,11 +1077,11 @@ void Special::dihedral_trim()
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int nsend = 0;
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for (i = 0; i < nlocal; i++) {
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for (j = 0; j < num_dihedral[i]; j++) {
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if (tag[i] != dihedral_atom2[i][j]) continue;
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m = atom->map(dihedral_atom1[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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m = atom->map(dihedral_atom4[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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if (tag[i] != dihedral_atom2[i][j]) continue;
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m = atom->map(dihedral_atom1[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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m = atom->map(dihedral_atom4[i][j]);
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if (m < 0 || m >= nlocal) nsend++;
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}
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}
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@ -1100,23 +1100,23 @@ void Special::dihedral_trim()
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nsend = 0;
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for (i = 0; i < nlocal; i++) {
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for (j = 0; j < num_dihedral[i]; j++) {
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if (tag[i] != dihedral_atom2[i][j]) continue;
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if (tag[i] != dihedral_atom2[i][j]) continue;
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m = atom->map(dihedral_atom1[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom1[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom1[i][j];
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inbuf[nsend].partnerID = dihedral_atom4[i][j];
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nsend++;
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}
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m = atom->map(dihedral_atom1[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom1[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom1[i][j];
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inbuf[nsend].partnerID = dihedral_atom4[i][j];
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nsend++;
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}
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m = atom->map(dihedral_atom4[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom4[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom4[i][j];
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inbuf[nsend].partnerID = dihedral_atom1[i][j];
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nsend++;
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}
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m = atom->map(dihedral_atom4[i][j]);
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if (m < 0 || m >= nlocal) {
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proclist[nsend] = dihedral_atom4[i][j] % nprocs;
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inbuf[nsend].atomID = dihedral_atom4[i][j];
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inbuf[nsend].partnerID = dihedral_atom1[i][j];
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nsend++;
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}
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}
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}
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@ -1144,39 +1144,39 @@ void Special::dihedral_trim()
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for (i = 0; i < nlocal; i++)
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for (j = 0; j < nspecial[i][2]; j++)
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flag[i][j] = 0;
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flag[i][j] = 0;
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for (i = 0; i < nlocal; i++) {
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for (j = 0; j < num_dihedral[i]; j++) {
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if (tag[i] != dihedral_atom2[i][j]) continue;
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if (tag[i] != dihedral_atom2[i][j]) continue;
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m = atom->map(dihedral_atom1[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][2]; k++)
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if (onefour[m][k] == dihedral_atom4[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(dihedral_atom1[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][2]; k++)
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if (onefour[m][k] == dihedral_atom4[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(dihedral_atom4[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][2]; k++)
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if (onefour[m][k] == dihedral_atom1[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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m = atom->map(dihedral_atom4[i][j]);
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if (m >= 0 && m < nlocal) {
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for (k = 0; k < nspecial[m][2]; k++)
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if (onefour[m][k] == dihedral_atom1[i][j]) {
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flag[m][k] = 1;
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break;
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}
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}
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}
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}
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for (m = 0; m < nreturn; m++) {
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i = atom->map(outbuf[m].atomID);
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for (k = 0; k < nspecial[i][2]; k++)
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if (onefour[i][k] == outbuf[m].partnerID) {
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flag[i][k] = 1;
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break;
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}
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if (onefour[i][k] == outbuf[m].partnerID) {
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flag[i][k] = 1;
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break;
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}
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}
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memory->destroy(outbuf);
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@ -1186,11 +1186,11 @@ void Special::dihedral_trim()
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for (i = 0; i < nlocal; i++) {
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j = 0;
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while (j < nspecial[i][2]) {
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if (flag[i][j] == 0) {
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onefour[i][j] = onefour[i][nspecial[i][2]-1];
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flag[i][j] = flag[i][nspecial[i][2]-1];
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nspecial[i][2]--;
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} else j++;
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if (flag[i][j] == 0) {
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onefour[i][j] = onefour[i][nspecial[i][2]-1];
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flag[i][j] = flag[i][nspecial[i][2]-1];
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nspecial[i][2]--;
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} else j++;
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}
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}
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@ -1225,8 +1225,8 @@ void Special::dihedral_trim()
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------------------------------------------------------------------------- */
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int Special::rendezvous_ids(int n, char *inbuf,
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int &flag, int *&proclist, char *&outbuf,
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void *ptr)
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int &flag, int *&proclist, char *&outbuf,
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void *ptr)
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{
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Special *sptr = (Special *) ptr;
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Memory *memory = sptr->memory;
|
||||
|
|
@ -1255,7 +1255,7 @@ int Special::rendezvous_ids(int n, char *inbuf,
|
|||
flag = 0;
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
process data for atoms assigned to me in rendezvous decomposition
|
||||
|
|
|
|||
Loading…
Reference in New Issue