forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5293 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
8ba792f112
commit
d9b78fef10
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@ -75,7 +75,7 @@ class Data {
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char *atom_style;
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int style_angle,style_atomic,style_bond,style_charge,style_dipole;
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int style_dpd,style_ellipsoid,style_full,style_granular;
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int style_ellipsoid,style_full,style_granular;
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int style_hybrid,style_molecular,style_peri;
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int natoms,nbonds,nangles,ndihedrals,nimpropers;
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@ -203,7 +203,6 @@ class Data {
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void write_atom_bond(FILE *, int, int, int, int);
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void write_atom_charge(FILE *, int, int, int, int);
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void write_atom_dipole(FILE *, int, int, int, int);
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void write_atom_dpd(FILE *, int, int, int, int);
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void write_atom_ellipsoid(FILE *, int, int, int, int);
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void write_atom_full(FILE *, int, int, int, int);
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void write_atom_granular(FILE *, int, int, int, int);
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@ -215,7 +214,6 @@ class Data {
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void write_atom_bond_extra(FILE *, int);
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void write_atom_charge_extra(FILE *, int);
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void write_atom_dipole_extra(FILE *, int);
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void write_atom_dpd_extra(FILE *, int);
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void write_atom_ellipsoid_extra(FILE *, int);
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void write_atom_full_extra(FILE *, int);
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void write_atom_granular_extra(FILE *, int);
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@ -227,7 +225,6 @@ class Data {
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void write_vel_bond(FILE *, int);
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void write_vel_charge(FILE *, int);
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void write_vel_dipole(FILE *, int);
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void write_vel_dpd(FILE *, int);
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void write_vel_ellipsoid(FILE *, int);
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void write_vel_full(FILE *, int);
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void write_vel_granular(FILE *, int);
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@ -239,7 +236,6 @@ class Data {
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void write_vel_bond_extra(FILE *, int);
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void write_vel_charge_extra(FILE *, int);
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void write_vel_dipole_extra(FILE *, int);
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void write_vel_dpd_extra(FILE *, int);
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void write_vel_ellipsoid_extra(FILE *, int);
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void write_vel_full_extra(FILE *, int);
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void write_vel_granular_extra(FILE *, int);
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@ -269,7 +265,6 @@ void allocate_atomic(Data &data);
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void allocate_bond(Data &data);
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void allocate_charge(Data &data);
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void allocate_dipole(Data &data);
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void allocate_dpd(Data &data);
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void allocate_ellipsoid(Data &data);
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void allocate_full(Data &data);
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void allocate_granular(Data &data);
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@ -281,7 +276,6 @@ int atom_atomic(double *, Data &, int);
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int atom_bond(double *, Data &, int);
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int atom_charge(double *, Data &, int);
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int atom_dipole(double *, Data &, int);
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int atom_dpd(double *, Data &, int);
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int atom_ellipsoid(double *, Data &, int);
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int atom_full(double *, Data &, int);
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int atom_granular(double *, Data &, int);
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@ -463,7 +457,7 @@ void header(FILE *fp, Data &data)
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else if (flag == ATOM_STYLE) {
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data.style_angle = data.style_atomic = data.style_bond =
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data.style_charge = data.style_dipole = data.style_dpd =
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data.style_charge = data.style_dipole =
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data.style_ellipsoid = data.style_full = data.style_granular =
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data.style_hybrid = data.style_molecular = data.style_peri = 0;
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@ -537,7 +531,6 @@ void set_style(char *name, Data &data, int flag)
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else if (strcmp(name,"bond") == 0) data.style_bond = flag;
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else if (strcmp(name,"charge") == 0) data.style_charge = flag;
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else if (strcmp(name,"dipole") == 0) data.style_dipole = flag;
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else if (strcmp(name,"dpd") == 0) data.style_dpd = flag;
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else if (strcmp(name,"ellipsoid") == 0) data.style_ellipsoid = flag;
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else if (strcmp(name,"full") == 0) data.style_full = flag;
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else if (strcmp(name,"granular") == 0) data.style_granular = flag;
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@ -711,7 +704,6 @@ int atom(double *buf, Data &data)
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if (data.style_bond) allocate_bond(data);
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if (data.style_charge) allocate_charge(data);
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if (data.style_dipole) allocate_dipole(data);
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if (data.style_dpd) allocate_dpd(data);
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if (data.style_ellipsoid) allocate_ellipsoid(data);
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if (data.style_full) allocate_full(data);
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if (data.style_granular) allocate_granular(data);
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@ -734,7 +726,6 @@ int atom(double *buf, Data &data)
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if (k == data.style_bond) m += atom_bond(&buf[m],data,iatoms);
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if (k == data.style_charge) m += atom_charge(&buf[m],data,iatoms);
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if (k == data.style_dipole) m += atom_dipole(&buf[m],data,iatoms);
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if (k == data.style_dpd) m += atom_dpd(&buf[m],data,iatoms);
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if (k == data.style_ellipsoid) m += atom_ellipsoid(&buf[m],data,iatoms);
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if (k == data.style_full) m += atom_full(&buf[m],data,iatoms);
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if (k == data.style_granular) m += atom_granular(&buf[m],data,iatoms);
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@ -891,23 +882,6 @@ int atom_dipole(double *buf, Data &data, int iatoms)
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return m;
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}
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int atom_dpd(double *buf, Data &data, int iatoms)
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{
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int m = 1;
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data.x[iatoms] = buf[m++];
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data.y[iatoms] = buf[m++];
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data.z[iatoms] = buf[m++];
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data.tag[iatoms] = static_cast<int> (buf[m++]);
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data.type[iatoms] = static_cast<int> (buf[m++]);
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data.mask[iatoms] = static_cast<int> (buf[m++]);
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data.image[iatoms] = static_cast<int> (buf[m++]);
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data.vx[iatoms] = buf[m++];
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data.vy[iatoms] = buf[m++];
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data.vz[iatoms] = buf[m++];
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return m;
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}
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int atom_ellipsoid(double *buf, Data &data, int iatoms)
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{
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int m = 1;
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@ -1186,8 +1160,6 @@ void allocate_dipole(Data &data)
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data.muz = new double[data.natoms];
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}
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void allocate_dpd(Data &data) {}
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void allocate_full(Data &data)
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{
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data.q = new double[data.natoms];
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@ -1497,12 +1469,12 @@ void pair(FILE *fp, Data &data, char *style, int flag)
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double cut_global = read_double(fp);
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int seed = read_int(fp);
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int mix_flag = read_int(fp);
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if (!flag) return;
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data.pair_dpd_a0 = new double[data.ntypes+1];
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data.pair_dpd_gamma = new double[data.ntypes+1];
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for (i = 1; i <= data.ntypes; i++)
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for (j = i; j <= data.ntypes; j++) {
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itmp = read_int(fp);
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@ -1522,8 +1494,8 @@ void pair(FILE *fp, Data &data, char *style, int flag)
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}
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}
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}
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} else if ((strcmp(style,"dpd/tstat") == 0) {
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} else if (strcmp(style,"dpd/tstat") == 0) {
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double tstart = read_double(fp);
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double tstop = read_double(fp);
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@ -2781,7 +2753,7 @@ void Data::write(FILE *fp, FILE *fp2)
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fprintf(fp,"%d %g %g\n",i,
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pair_dpd_a0[i],pair_dpd_gamma[i]);
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} else if ((strcmp(pair_style,"dpd/tstat") == 0) {
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} else if (strcmp(pair_style,"dpd/tstat") == 0) {
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for (int i = 1; i <= ntypes; i++)
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fprintf(fp,"%d %g\n",i,
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pair_dpd_gamma[i]);
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@ -3187,7 +3159,6 @@ void Data::write(FILE *fp, FILE *fp2)
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if (style_bond) write_atom_bond(fp,i,ix,iy,iz);
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if (style_charge) write_atom_charge(fp,i,ix,iy,iz);
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if (style_dipole) write_atom_dipole(fp,i,ix,iy,iz);
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if (style_dpd) write_atom_dpd(fp,i,ix,iy,iz);
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if (style_ellipsoid) write_atom_ellipsoid(fp,i,ix,iy,iz);
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if (style_full) write_atom_full(fp,i,ix,iy,iz);
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if (style_granular) write_atom_granular(fp,i,ix,iy,iz);
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@ -3204,7 +3175,6 @@ void Data::write(FILE *fp, FILE *fp2)
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if (k == style_bond) write_atom_bond_extra(fp,i);
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if (k == style_charge) write_atom_charge_extra(fp,i);
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if (k == style_dipole) write_atom_dipole_extra(fp,i);
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if (k == style_dpd) write_atom_dpd_extra(fp,i);
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if (k == style_ellipsoid) write_atom_ellipsoid_extra(fp,i);
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if (k == style_full) write_atom_full_extra(fp,i);
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if (k == style_granular) write_atom_granular_extra(fp,i);
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@ -3226,7 +3196,6 @@ void Data::write(FILE *fp, FILE *fp2)
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if (style_bond) write_vel_bond(fp,i);
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if (style_charge) write_vel_charge(fp,i);
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if (style_dipole) write_vel_dipole(fp,i);
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if (style_dpd) write_vel_dpd(fp,i);
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if (style_ellipsoid) write_vel_ellipsoid(fp,i);
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if (style_full) write_vel_full(fp,i);
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if (style_granular) write_vel_granular(fp,i);
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@ -3242,7 +3211,6 @@ void Data::write(FILE *fp, FILE *fp2)
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if (k == style_bond) write_vel_bond_extra(fp,i);
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if (k == style_charge) write_vel_charge_extra(fp,i);
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if (k == style_dipole) write_vel_dipole_extra(fp,i);
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if (k == style_dpd) write_vel_dpd_extra(fp,i);
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if (k == style_ellipsoid) write_vel_ellipsoid_extra(fp,i);
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if (k == style_full) write_vel_full_extra(fp,i);
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if (k == style_granular) write_vel_granular_extra(fp,i);
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@ -3319,12 +3287,6 @@ void Data::write_atom_dipole(FILE *fp, int i, int ix, int iy, int iz)
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tag[i],type[i],q[i],x[i],y[i],z[i],mux[i],muy[i],muz[i],ix,iy,iz);
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}
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void Data::write_atom_dpd(FILE *fp, int i, int ix, int iy, int iz)
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{
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fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %d %d %d",
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tag[i],type[i],x[i],y[i],z[i],ix,iy,iz);
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}
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void Data::write_atom_ellipsoid(FILE *fp, int i, int ix, int iy, int iz)
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{
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fprintf(fp,"%d %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %d %d %d",
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@ -3383,8 +3345,6 @@ void Data::write_atom_dipole_extra(FILE *fp, int i)
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fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",q[i],mux[i],muy[i],muz[i]);
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}
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void Data::write_atom_dpd_extra(FILE *fp, int i) {}
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void Data::write_atom_ellipsoid_extra(FILE *fp, int i)
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{
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fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",quatw[i],quati[i],quatj[i],quatk[i]);
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@ -3440,11 +3400,6 @@ void Data::write_vel_dipole(FILE *fp, int i)
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fprintf(fp,"%d %-1.16e %-1.16e %-1.16e",tag[i],vx[i],vy[i],vz[i]);
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}
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void Data::write_vel_dpd(FILE *fp, int i)
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{
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fprintf(fp,"%d %-1.16e %-1.16e %-1.16e",tag[i],vx[i],vy[i],vz[i]);
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}
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void Data::write_vel_ellipsoid(FILE *fp, int i)
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{
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fprintf(fp,"%d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",
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@ -3482,7 +3437,6 @@ void Data::write_vel_atomic_extra(FILE *fp, int i) {}
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void Data::write_vel_bond_extra(FILE *fp, int i) {}
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void Data::write_vel_charge_extra(FILE *fp, int i) {}
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void Data::write_vel_dipole_extra(FILE *fp, int i) {}
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void Data::write_vel_dpd_extra(FILE *fp, int i) {}
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void Data::write_vel_ellipsoid_extra(FILE *fp, int i)
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{
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