/** Calculate non bonded energies between a pair of particles.
@param p1 pointer to particle 1.
@param p2 pointer to particle 2.
@param d vector between p1 and p2.
@param dist distance between p1 and p2.
@param dist2 distance squared between p1 and p2. */
inline void add_non_bonded_pair_virials(Particle *p1, Particle *p2, double d[3],
double dist, double dist2)
{
int p1molid, p2molid, k, l;
double force[3] = {0, 0, 0};
calc_non_bonded_pair_force(p1, p2,d, dist, dist2, force);
*obsstat_nonbonded(&virials, p1->p.type, p2->p.type) += d[0]*force[0] + d[1]*force[1] + d[2]*force[2];
/* stress tensor part */
for(k=0; k<3; k++)
for(l=0; l<3; l++)
obsstat_nonbonded(&p_tensor, p1->p.type, p2->p.type)[k*3 + l] += force[k]*d[l];
p1molid = p1->p.mol_id;
p2molid = p2->p.mol_id;
if ( p1molid == p2molid ) {
*obsstat_nonbonded_intra(&virials_non_bonded, p1->p.type, p2->p.type) += d[0]*force[0] + d[1]*force[1] + d[2]*force[2];
for(k=0; k<3; k++)
for(l=0; l<3; l++)
obsstat_nonbonded_intra(&p_tensor_non_bonded, p1->p.type, p2->p.type)[k*3 + l] += force[k]*d[l];
}
if ( p1molid != p2molid ) {
*obsstat_nonbonded_inter(&virials_non_bonded, p1->p.type, p2->p.type) += d[0]*force[0] + d[1]*force[1] + d[2]*force[2];
for(k=0; k<3; k++)
for(l=0; l<3; l++)
obsstat_nonbonded_inter(&p_tensor_non_bonded, p1->p.type, p2->p.type)[k*3 + l] += force[k]*d[l];
}
#ifdef ELECTROSTATICS
/* real space coulomb */
if (coulomb.method != COULOMB_NONE) {
switch (coulomb.method) {
#ifdef P3M
case COULOMB_P3M_GPU:
case COULOMB_P3M:
force[0] = 0.0;
force[1] = 0.0;
force[2] = 0.0;
p3m_add_pair_force(p1->p.q*p2->p.q, d, dist2, dist, force);
virials.coulomb[0] += p3m_pair_energy(p1->p.q*p2->p.q,d,dist2,dist);
for (k = 0; k<3; k++)
for (l = 0; l<3; l++)
p_tensor.coulomb[k*3 + l] += force[k]*d[l];
break;
#endif
/* short range potentials, where we use the virial */
/***************************************************/
case COULOMB_DH: {
double force[3] = {0, 0, 0};
add_dh_coulomb_pair_force(p1,p2,d,dist, force);
for(k=0; k<3; k++)
for(l=0; l<3; l++)
p_tensor.coulomb[k*3 + l] += force[k]*d[l];
virials.coulomb[0] += force[0]*d[0] + force[1]*d[1] + force[2]*d[2];
break;
}
case COULOMB_RF: {
double force[3] = {0, 0, 0};
add_rf_coulomb_pair_force(p1,p2,d,dist, force);
for(k=0; k<3; k++)
for(l=0; l<3; l++)
p_tensor.coulomb[k*3 + l] += force[k]*d[l];
virials.coulomb[0] += force[0]*d[0] + force[1]*d[1] + force[2]*d[2];
break;
}
case COULOMB_INTER_RF:
// this is done together with the other short range interactions
break;
default:
fprintf(stderr,"calculating pressure for electrostatics method that doesn't have it implemented\n");
break;
}
}
#endif /*ifdef ELECTROSTATICS */
#ifdef DIPOLES
/* real space magnetic dipole-dipole */
if (coulomb.Dmethod != DIPOLAR_NONE) {
fprintf(stderr,"calculating pressure for magnetostatics which doesn't have it implemented\n");
}
#endif /*ifdef DIPOLES */
}
static void tclcommand_analyze_print_pressure_all(Tcl_Interp *interp)
{
char buffer[TCL_DOUBLE_SPACE + TCL_INTEGER_SPACE + 2];
double value;
int i, j;
value = 0.0;
value = total_pressure.data.e[0];
for (i = 1; i < total_pressure.data.n; i++)
value += total_pressure.data.e[i];
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, "{ pressure ", buffer, " } ", (char *)NULL);
Tcl_PrintDouble(interp, total_pressure.data.e[0], buffer);
Tcl_AppendResult(interp, "{ ideal ", buffer, " } ", (char *)NULL);
for(i=0;i<n_bonded_ia;i++) {
if (bonded_ia_params[i].type != BONDED_IA_NONE) {
sprintf(buffer, "%d ", i);
Tcl_AppendResult(interp, "{ ", buffer, (char *)NULL);
Tcl_PrintDouble(interp, *obsstat_bonded(&total_pressure, i), buffer);
Tcl_AppendResult(interp,
get_name_of_bonded_ia(bonded_ia_params[i].type),
" ", buffer, " } ", (char *) NULL);
}
}
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
if (checkIfParticlesInteract(i, j)) {
sprintf(buffer, "%d ", i);
Tcl_AppendResult(interp, "{ ", buffer, (char *)NULL);
sprintf(buffer, "%d ", j);
Tcl_AppendResult(interp, " ", buffer, (char *)NULL);
Tcl_PrintDouble(interp, *obsstat_nonbonded(&total_pressure, i, j), buffer);
Tcl_AppendResult(interp, "nonbonded ", buffer, " } ", (char *)NULL);
}
}
/* In case we need intra- and inter- nonbonded (nb) contribution of total pressure */
value = 0.0;
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
value += *obsstat_nonbonded_intra(&total_pressure_non_bonded, i, j);
}
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, " { total_nb_intra ", (char *)NULL);
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_AppendResult(interp, "} ", (char *)NULL);
value = 0.0;
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
value += *obsstat_nonbonded_inter(&total_pressure_non_bonded, i, j);
}
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, " { total_nb_inter ", (char *)NULL);
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
Tcl_AppendResult(interp, "} ", (char *)NULL);
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
if (checkIfParticlesInteract(i, j)) {
sprintf(buffer, "%d ", i);
Tcl_AppendResult(interp, "{ ", buffer, (char *)NULL);
sprintf(buffer, "%d ", j);
Tcl_AppendResult(interp, " ", buffer, (char *)NULL);
Tcl_PrintDouble(interp, *obsstat_nonbonded_intra(&total_pressure_non_bonded, i, j), buffer);
Tcl_AppendResult(interp, "nb_intra ", buffer, " } ", (char *)NULL);
}
}
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
if (checkIfParticlesInteract(i, j)) {
sprintf(buffer, "%d ", i);
Tcl_AppendResult(interp, "{ ", buffer, (char *)NULL);
sprintf(buffer, "%d ", j);
Tcl_AppendResult(interp, " ", buffer, (char *)NULL);
Tcl_PrintDouble(interp, *obsstat_nonbonded_inter(&total_pressure_non_bonded, i, j), buffer);
Tcl_AppendResult(interp, "nb_inter ", buffer, " } ", (char *)NULL);
}
}
#if defined(ELECTROSTATICS) || defined (DIPOLES)
if(
#ifdef ELECTROSTATICS
coulomb.method != COULOMB_NONE
#else
0
#endif
||
#ifdef DIPOLES
coulomb.Dmethod != DIPOLAR_NONE
#else
0
#endif
) {
/* total Coulomb pressure */
value = total_pressure.coulomb[0];
for (i = 1; i < total_pressure.n_coulomb; i++)
value += total_pressure.coulomb[i];
for (i = 0; i < total_pressure.n_dipolar; i++)
value += total_pressure.dipolar[i];
Tcl_PrintDouble(interp, value, buffer);
#if defined(ELECTROSTATICS) && defined (DIPOLES)
Tcl_AppendResult(interp, "{ coulomb+magdipoles ", buffer, (char *)NULL);
#else
#if defined(ELECTROSTATICS)
Tcl_AppendResult(interp, "{ coulomb ", buffer, (char *)NULL);
#endif
#if defined(DIPOLES)
Tcl_AppendResult(interp, "{ magdipoles ", buffer, (char *)NULL);
#endif
#endif
/* if it is split up, then print the split up parts */
if (total_pressure.n_coulomb > 1) {
for (i = 0; i < total_pressure.n_coulomb; i++) {
Tcl_PrintDouble(interp, total_pressure.coulomb[i], buffer);
Tcl_AppendResult(interp, " ", buffer, (char *)NULL);
}
}
Tcl_AppendResult(interp, " } ", (char *)NULL);
}
#endif
#ifdef VIRTUAL_SITES_RELATIVE
buffer[0] = 0;
Tcl_AppendResult(interp, "{ vs_relative ", buffer, (char *)NULL);
Tcl_PrintDouble(interp, total_pressure.vs_relative[0], buffer);
Tcl_AppendResult(interp, buffer, (char *)NULL);
Tcl_AppendResult(interp, " }", (char *)NULL);
#endif
}
/* Parser routines used in the "analyze stress_tensor" command */
static void tclcommand_analyze_print_stress_tensor_all(Tcl_Interp *interp)
{
char buffer[TCL_DOUBLE_SPACE + TCL_INTEGER_SPACE + 2];
double value, tvalue[9];
int i, j, k;
value = 0.0;
Tcl_AppendResult(interp, "{ pressure ", (char *)NULL);
for(j=0; j<9; j++) {
value = total_p_tensor.data.e[j];
for (i = 1; i < total_p_tensor.data.n/9; i++) value += total_p_tensor.data.e[9*i + j];
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
Tcl_AppendResult(interp, "{ ideal ", (char *)NULL);
for(j=0; j<9; j++) {
Tcl_PrintDouble(interp, total_p_tensor.data.e[j], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
for(i=0;i<n_bonded_ia;i++) {
if (bonded_ia_params[i].type != BONDED_IA_NONE) {
sprintf(buffer, "%d ", i);
Tcl_AppendResult(interp, "{ ", buffer, get_name_of_bonded_ia(bonded_ia_params[i].type)," ", (char *)NULL);
for(j=0; j<9; j++) {
Tcl_PrintDouble(interp, obsstat_bonded(&total_p_tensor, i)[j], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
}
}
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
if (checkIfParticlesInteract(i, j)) {
sprintf(buffer, "%d ", i);
Tcl_AppendResult(interp, "{ ", buffer, (char *)NULL);
sprintf(buffer, "%d ", j);
Tcl_AppendResult(interp, " ", buffer, "nonbonded ", (char *)NULL);
for(k=0; k<9; k++) {
Tcl_PrintDouble(interp, obsstat_nonbonded(&total_p_tensor, i, j)[k], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
}
}
Tcl_AppendResult(interp, " { total_nb_intra ", (char *)NULL);
for(k=0; k<9; k++) {
tvalue[k] = 0.0;
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
tvalue[k] += obsstat_nonbonded_intra(&total_p_tensor_non_bonded, i, j)[k];
}
Tcl_PrintDouble(interp, tvalue[k], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
Tcl_AppendResult(interp, " { total_nb_inter ", (char *)NULL);
for(k=0; k<9; k++) {
tvalue[k] = 0.0;
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
tvalue[k] += obsstat_nonbonded_inter(&total_p_tensor_non_bonded, i, j)[k];
}
Tcl_PrintDouble(interp, tvalue[k], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
if (checkIfParticlesInteract(i, j)) {
sprintf(buffer, "%d ", i);
Tcl_AppendResult(interp, "{ ", buffer, (char *)NULL);
sprintf(buffer, "%d ", j);
Tcl_AppendResult(interp, " ", buffer, "nb_intra_tensor ", (char *)NULL);
for(k=0; k<9; k++) {
Tcl_PrintDouble(interp, obsstat_nonbonded_intra(&total_p_tensor_non_bonded, i, j)[k], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
}
}
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
if (checkIfParticlesInteract(i, j)) {
sprintf(buffer, "%d ", i);
Tcl_AppendResult(interp, "{ ", buffer, (char *)NULL);
sprintf(buffer, "%d ", j);
Tcl_AppendResult(interp, " ", buffer, "nb_inter_tensor ", (char *)NULL);
for(k=0; k<9; k++) {
Tcl_PrintDouble(interp, obsstat_nonbonded_inter(&total_p_tensor_non_bonded, i, j)[k], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
}
}
#ifdef ELECTROSTATICS
if(coulomb.method != COULOMB_NONE) {
Tcl_AppendResult(interp, "{ coulomb ", (char *)NULL);
for(j=0; j<9; j++) {
sprintf(buffer, " %lf ", total_p_tensor.coulomb[j]);
Tcl_AppendResult(interp, buffer, (char *)NULL);
}
Tcl_AppendResult(interp, "} ", (char *)NULL);
}
#endif
#ifdef DIPOLES
if(coulomb.Dmethod != DIPOLAR_NONE) {
fprintf(stderr,"tensor magnetostatics, something should go here, file pressure.cpp ... \n");
}
#endif
#ifdef VIRTUAL_SITES_RELATIVE
buffer[0] = 0;
Tcl_AppendResult(interp, "{ vs_relative ", buffer, (char *)NULL);
for (j=0;j<9;j++) {
sprintf(buffer, "%g", total_p_tensor.vs_relative[j]);
Tcl_AppendResult(interp, buffer, (char *)NULL);
Tcl_AppendResult(interp, " ", (char *)NULL);
}
Tcl_AppendResult(interp, " }", (char *)NULL);
#endif
}
int tclcommand_analyze_parse_and_print_stress_tensor(Tcl_Interp *interp, int v_comp, int argc, char **argv)
{
/* 'analyze stress_tensor [{ bond <type_num> | nonbonded <type1> <type2> | coulomb | ideal | total }]' */
char buffer[TCL_DOUBLE_SPACE + TCL_INTEGER_SPACE + 2];
int i, j, k;
double p_vel[3], tvalue[9];
for(j=0; j<9; j++) tvalue[j] = 0.0;
if (n_part == 0) {
Tcl_AppendResult(interp, "(no particles)",
(char *)NULL);
return (TCL_OK);
}
/* if desired (v_comp==1) replace ideal component with instantaneous one */
if (total_pressure.init_status != 1+v_comp ) {
init_virials(&total_pressure);
init_p_tensor(&total_p_tensor);
init_virials_non_bonded(&total_pressure_non_bonded);
init_p_tensor_non_bonded(&total_p_tensor_non_bonded);
if(v_comp && (integ_switch == INTEG_METHOD_NPT_ISO) && !(nptiso.invalidate_p_vel)) {
if (total_pressure.init_status == 0)
master_pressure_calc(0);
p_tensor.data.e[0] = 0.0;
MPI_Reduce(nptiso.p_vel, p_vel, 3, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD);
for(i=0; i<3; i++)
if(nptiso.geometry & nptiso.nptgeom_dir[i])
p_tensor.data.e[0] += p_vel[i];
p_tensor.data.e[0] /= (nptiso.dimension*nptiso.volume);
total_pressure.init_status = 1+v_comp; }
else
master_pressure_calc(v_comp);
}
if (argc == 0)
tclcommand_analyze_print_stress_tensor_all(interp);
else {
if (ARG0_IS_S("ideal")) {
for(j=0; j<9; j++) tvalue[j] = total_p_tensor.data.e[j];
}
else if (ARG0_IS_S("bonded") ||
ARG0_IS_S("fene") ||
ARG0_IS_S("subt_lj_harm") ||
ARG0_IS_S("subt_lj_fene") ||
ARG0_IS_S("subt_lj") ||
ARG0_IS_S("harmonic") ||
ARG0_IS_S("endangledist")) {
if(argc<2 || ! ARG1_IS_I(i)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze pressure bonded <type_num>",
(char *)NULL);
return (TCL_ERROR);
}
if(i < 0 || i >= n_bonded_ia) {
Tcl_AppendResult(interp, "bond type does not exist", (char *)NULL);
return (TCL_ERROR);
}
for(k=0; k<9; k++) tvalue[k] = obsstat_bonded(&total_p_tensor, i)[k];
}
else if (ARG0_IS_S("nonbonded") ||
ARG0_IS_S("lj") ||
ARG0_IS_S("buckingham") ||
ARG0_IS_S("morse") ||
ARG0_IS_S("soft-sphere") ||
ARG0_IS_S("lj-cos") ||
ARG0_IS_S("lj-cos2") ||
ARG0_IS_S("tabulated") ||
ARG0_IS_S("gb")) {
if(argc<3 || ! ARG_IS_I(1, i) || ! ARG_IS_I(2, j)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze pressure nonbonded <type1> <type2>",
(char *)NULL);
return (TCL_ERROR);
}
if(i < 0 || i >= n_particle_types || j < 0 || j >= n_particle_types) {
Tcl_AppendResult(interp, "particle type does not exist", (char *)NULL);
return (TCL_ERROR);
}
for(k=0; k<9; k++) tvalue[k] = obsstat_nonbonded(&total_p_tensor, i, j)[k];
}
else if( ARG0_IS_S("tot_nb_intra")) {
for(k=0; k<9; k++) {
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
tvalue[k] += obsstat_nonbonded_intra(&total_p_tensor_non_bonded, i, j)[k];
}
}
}
else if( ARG0_IS_S("tot_nb_inter")) {
for(k=0; k<9; k++) {
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++) {
tvalue[k] += obsstat_nonbonded_inter(&total_p_tensor_non_bonded, i, j)[k];
}
}
}
else if( ARG0_IS_S("nb_intra")) {
if(argc<3 || ! ARG_IS_I(1, i) || ! ARG_IS_I(2, j)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze stress tensor nonbonded <type1> <type2>",
(char *)NULL);
return (TCL_ERROR);
}
if(i < 0 || i >= n_particle_types || j < 0 || j >= n_particle_types) {
Tcl_AppendResult(interp, "particle type does not exist", (char *)NULL);
return (TCL_ERROR);
}
for(k=0; k<9; k++) tvalue[k] = obsstat_nonbonded_intra(&total_p_tensor_non_bonded, i, j)[k];
}
else if( ARG0_IS_S("nb_inter")) {
if(argc<3 || ! ARG_IS_I(1, i) || ! ARG_IS_I(2, j)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze stress tensor nonbonded <type1> <type2>",
(char *)NULL);
return (TCL_ERROR);
}
if(i < 0 || i >= n_particle_types || j < 0 || j >= n_particle_types) {
Tcl_AppendResult(interp, "particle type does not exist", (char *)NULL);
return (TCL_ERROR);
}
for(k=0; k<9; k++) tvalue[k] = obsstat_nonbonded_inter(&total_p_tensor_non_bonded, i, j)[k];
}
else if( ARG0_IS_S("coulomb")) {
#ifdef ELECTROSTATICS
for(j=0; j<9; j++) tvalue[j] = total_p_tensor.coulomb[j];
#else
Tcl_AppendResult(interp, "ELECTROSTATICS not compiled (see config.hpp)\n", (char *)NULL);
#endif
}
else if( ARG0_IS_S("dipolar")) {
#ifdef DIPOLES
/* for(j=0; j<9; j++) tvalue[j] = total_p_tensor.coulomb[j];*/
fprintf(stderr," stress tensor, magnetostatics, something should go here, file pressure.cpp ");
#else
Tcl_AppendResult(interp, "DIPOLES not compiled (see config.hpp)\n", (char *)NULL);
#endif
}
#ifdef VIRTUAL_SITES_RELATIVE
else if (ARG0_IS_S("VS_RELATIVE")) {
for(j=0; j<9; j++) tvalue[j] = total_p_tensor.vs_relative[j];
}
#endif
else if (ARG0_IS_S("total")) {
for(j=0; j<9; j++) {
tvalue[j] = total_p_tensor.data.e[j];
for (i = 1; i < total_p_tensor.data.n/9; i++) tvalue[j] += total_p_tensor.data.e[9*i + j];
}
}
else {
Tcl_AppendResult(interp, "unknown feature of: analyze pressure",
(char *)NULL);
return (TCL_ERROR);
}
Tcl_AppendResult(interp, *argv, (char *)NULL);
Tcl_AppendResult(interp, " ", (char *)NULL);
for(j=0; j<9; j++) {
Tcl_PrintDouble(interp, tvalue[j], buffer);
Tcl_AppendResult(interp, buffer, " ", (char *)NULL);
}
}
return (TCL_OK);
}
int tclcommand_analyze_parse_and_print_pressure(Tcl_Interp *interp, int v_comp, int argc, char **argv)
{
/* 'analyze pressure [{ bond <type_num> | nonbonded <type1> <type2> | coulomb | ideal | total }]' */
char buffer[TCL_DOUBLE_SPACE + TCL_INTEGER_SPACE + 2];
int i, j;
double value, p_vel[3];
value = 0.0;
if (n_part == 0) {
Tcl_AppendResult(interp, "(no particles)",
(char *)NULL);
return (TCL_OK);
}
/* if desired (v_comp==1) replace ideal component with instantaneous one */
if (total_pressure.init_status != 1+v_comp ) {
init_virials(&total_pressure);
init_p_tensor(&total_p_tensor);
init_virials_non_bonded(&total_pressure_non_bonded);
init_p_tensor_non_bonded(&total_p_tensor_non_bonded);
if(v_comp && (integ_switch == INTEG_METHOD_NPT_ISO) && !(nptiso.invalidate_p_vel)) {
if (total_pressure.init_status == 0)
master_pressure_calc(0);
total_pressure.data.e[0] = 0.0;
MPI_Reduce(nptiso.p_vel, p_vel, 3, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD);
for(i=0; i<3; i++)
if(nptiso.geometry & nptiso.nptgeom_dir[i])
total_pressure.data.e[0] += p_vel[i];
total_pressure.data.e[0] /= (nptiso.dimension*nptiso.volume);
total_pressure.init_status = 1+v_comp; }
else
master_pressure_calc(v_comp);
}
if (argc == 0)
tclcommand_analyze_print_pressure_all(interp);
else {
if (ARG0_IS_S("ideal"))
value = total_pressure.data.e[0];
else if (ARG0_IS_S("bonded") ||
ARG0_IS_S("fene") ||
ARG0_IS_S("subt_lj_harm") ||
ARG0_IS_S("subt_lj_fene") ||
ARG0_IS_S("subt_lj") ||
ARG0_IS_S("harmonic") ||
ARG0_IS_S("endangledist")) {
if(argc<2 || ! ARG1_IS_I(i)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze pressure bonded <type_num>",
(char *)NULL);
return (TCL_ERROR);
}
if(i < 0 || i >= n_bonded_ia) {
Tcl_AppendResult(interp, "bond type does not exist", (char *)NULL);
return (TCL_ERROR);
}
value = *obsstat_bonded(&total_pressure, i);
}
else if (ARG0_IS_S("nonbonded") ||
ARG0_IS_S("lj") ||
ARG0_IS_S("buckingham") ||
ARG0_IS_S("morse") ||
ARG0_IS_S("soft-sphere") ||
ARG0_IS_S("lj-cos") ||
ARG0_IS_S("lj-cos2") ||
ARG0_IS_S("tabulated") ||
ARG0_IS_S("gb")) {
if(argc<3 || ! ARG_IS_I(1, i) || ! ARG_IS_I(2, j)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze pressure nonbonded <type1> <type2>",
(char *)NULL);
return (TCL_ERROR);
}
if(i < 0 || i >= n_particle_types || j < 0 || j >= n_particle_types) {
Tcl_AppendResult(interp, "particle type does not exist", (char *)NULL);
return (TCL_ERROR);
}
value = *obsstat_nonbonded(&total_pressure, i, j);
}
else if( ARG0_IS_S("tot_nb_intra") ||
ARG0_IS_S("tot_nonbonded_intra")) {
value = 0.0;
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++)
value += *obsstat_nonbonded_intra(&total_pressure_non_bonded, i, j);
}
else if( ARG0_IS_S("tot_nb_inter") ||
ARG0_IS_S("tot_nonbonded_inter")) {
value = 0.0;
for (i = 0; i < n_particle_types; i++)
for (j = i; j < n_particle_types; j++)
value += *obsstat_nonbonded_inter(&total_pressure_non_bonded, i, j);
}
else if( ARG0_IS_S("nb_intra") ||
ARG0_IS_S("nonbonded_intra")) {
if(argc<3 || ! ARG_IS_I(1, i) || ! ARG_IS_I(2, j)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze pressure nb_intra <type1> <type2>",
(char *)NULL);
return (TCL_ERROR);
}
if(i < 0 || i >= n_particle_types || j < 0 || j >= n_particle_types) {
Tcl_AppendResult(interp, "particle type does not exist", (char *)NULL);
return (TCL_ERROR);
}
value = *obsstat_nonbonded_intra(&total_pressure_non_bonded, i, j);
}
else if( ARG0_IS_S("nb_inter") ||
ARG0_IS_S("nonbonded_inter")) {
if(argc<3 || ! ARG_IS_I(1, i) || ! ARG_IS_I(2, j)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze pressure nb_inter <type1> <type2>",
(char *)NULL);
return (TCL_ERROR);
}
if(i < 0 || i >= n_particle_types || j < 0 || j >= n_particle_types) {
Tcl_AppendResult(interp, "particle type does not exist", (char *)NULL);
return (TCL_ERROR);
}
value = *obsstat_nonbonded_inter(&total_pressure_non_bonded, i, j);
}
else if( ARG0_IS_S("coulomb")) {
#ifdef ELECTROSTATICS
value = 0;
for (i = 0; i < total_pressure.n_coulomb; i++)
value += total_pressure.coulomb[i];
#else
Tcl_AppendResult(interp, "ELECTROSTATICS not compiled (see config.hpp)\n", (char *)NULL);
#endif
}
else if( ARG0_IS_S("dipolar")) {
#ifdef DIPOLES
value = 0;
for (i = total_pressure.n_coulomb-1; i < total_pressure.n_coulomb; i++) /*when DLC will be installed this has to be changed */
value += total_pressure.coulomb[i];
#else
Tcl_AppendResult(interp, "DIPOLES not compiled (see config.hpp)\n", (char *)NULL);
#endif
}
#ifdef VIRTUAL_SITES_RELATIVE
else if (ARG0_IS_S("vs_relative")) {
value =total_pressure.vs_relative[0];
}
#endif
else if (ARG0_IS_S("total")) {
value = total_pressure.data.e[0];
for (i = 1; i < total_pressure.data.n; i++) {
value += total_pressure.data.e[i];
}
}
else {
Tcl_AppendResult(interp, "unknown feature of: analyze pressure",
(char *)NULL);
return (TCL_ERROR);
}
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, buffer, (char *)NULL);
}
return (TCL_OK);
}
