int tclcommand_inter_print_all(Tcl_Interp *interp)
{
int i, j, start = 1;
for (i = 0; i < n_bonded_ia; i++) {
if (bonded_ia_params[i].type != BONDED_IA_NONE) {
if (start) {
Tcl_AppendResult(interp, "{", (char *)NULL);
start = 0;
}
else
Tcl_AppendResult(interp, " {", (char *)NULL);
tclprint_to_result_BondedIA(interp, i);
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)) {
if (start) {
Tcl_AppendResult(interp, "{", (char *)NULL);
start = 0;
}
else
Tcl_AppendResult(interp, " {", (char *)NULL);
tclprint_to_result_NonbondedIA(interp, i, j);
Tcl_AppendResult(interp, "}", (char *)NULL);
}
}
#ifdef ELECTROSTATICS
if(coulomb.method != COULOMB_NONE) {
if (start)
start = 0;
else
Tcl_AppendResult(interp, " ", (char *)NULL);
/* here the curled braces will be set inside \ref tclprint_to_result_CoulombIA
because electrostatics might be using several lists */
tclprint_to_result_CoulombIA(interp);
}
#endif
#ifdef DIPOLES
if(coulomb.Dmethod != DIPOLAR_NONE) {
if (start)
start = 0;
else
Tcl_AppendResult(interp, " ", (char *)NULL);
/* here the curled braces will be set inside \ref tclprint_to_result_DipolarIA
because magnetostatics might be using several lists */
tclprint_to_result_DipolarIA(interp);
}
#endif
if(force_cap != 0.0) {
char buffer[TCL_DOUBLE_SPACE];
if (start) {
Tcl_AppendResult(interp, "{", (char *)NULL);
start = 0;
}
else
Tcl_AppendResult(interp, " {", (char *)NULL);
if (force_cap == -1.0)
Tcl_AppendResult(interp, "forcecap individual", (char *)NULL);
else {
Tcl_PrintDouble(interp, force_cap, buffer);
Tcl_AppendResult(interp, "forcecap ", buffer, (char *) NULL);
}
Tcl_AppendResult(interp, "}", (char *)NULL);
}
return (TCL_OK);
}
/* 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
}
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
}
static void tclcommand_analyze_print_all(Tcl_Interp *interp)
{
char buffer[TCL_DOUBLE_SPACE + TCL_INTEGER_SPACE + 2];
double value;
int i, j;
value = total_energy.data.e[0];
for (i = 1; i < total_energy.data.n; i++)
value += total_energy.data.e[i];
for (i = 0; i < n_external_potentials; i++) {
value+=external_potentials[i].energy;
}
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, "{ energy ", buffer, " } ", (char *)NULL);
Tcl_PrintDouble(interp, total_energy.data.e[0], buffer);
Tcl_AppendResult(interp, "{ kinetic ", 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_energy, 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_energy, i, j), buffer);
Tcl_AppendResult(interp, "nonbonded ", buffer, " } ", (char *)NULL);
}
}
#if defined(ELECTROSTATICS) || defined(DIPOLES)
if(
#if defined(ELECTROSTATICS) && defined(DIPOLES)
coulomb.method != COULOMB_NONE || coulomb.Dmethod != DIPOLAR_NONE
#elif defined(ELECTROSTATICS)
coulomb.method != COULOMB_NONE
#elif defined(DIPOLES)
coulomb.Dmethod != DIPOLAR_NONE
#endif
) {
/* total Coulomb energy */
value = 0;
for (i = 0; i < total_energy.n_coulomb; i++)
value += total_energy.coulomb[i];
for (i = 0; i < total_energy.n_dipolar; i++)
value += total_energy.dipolar[i];
Tcl_PrintDouble(interp, value, buffer);
#if defined(ELECTROSTATICS) && defined(DIPOLES)
Tcl_AppendResult(interp, "{ coulomb+magdipoles ", buffer, (char *)NULL);
#elif defined(ELECTROSTATICS)
Tcl_AppendResult(interp, "{ coulomb ", buffer, (char *)NULL);
#elif defined(DIPOLES)
Tcl_AppendResult(interp, "{ magdipoles ", buffer, (char *)NULL);
#endif
/* if it is split up, then print the split up parts */
#ifdef ELECTROSTATICS
if (total_energy.n_coulomb > 1) {
for (i = 0; i < total_energy.n_coulomb; i++) {
Tcl_PrintDouble(interp, total_energy.coulomb[i], buffer);
Tcl_AppendResult(interp, " ", buffer, (char *)NULL);
}
}
Tcl_AppendResult(interp, " }", (char *)NULL);
#endif
#ifdef DIPOLES
if (total_energy.n_dipolar > 1) {
for (i = 0; i < total_energy.n_dipolar; i++) {
Tcl_PrintDouble(interp, total_energy.dipolar[i], buffer);
Tcl_AppendResult(interp, " ", buffer, (char *)NULL);
}
}
#endif
}
#endif
if (n_external_potentials > 0) {
Tcl_AppendResult(interp, " { external_potential", (char *)NULL);
for (i = 0; i < n_external_potentials; i++) {
Tcl_PrintDouble(interp, external_potentials[i].energy, buffer);
Tcl_AppendResult(interp, " ", buffer, (char *)NULL);
}
}
}