void hamiltonian_calc(int ekin_update_flag)
{
/* if ekin_update_flag = 0, we calculate all energies with \ref master_energy_calc().
if ekin_update_flag = 1, we only updated momenta, so there we only need to recalculate
kinetic energy with \ref calc_kinetic(). */
int i;
double result = 0.0;
double ekt, ekr;
INTEG_TRACE(fprintf(stderr,"%d: hamiltonian_calc:\n",this_node));
//initialize energy struct
if (total_energy.init_status == 0) {
init_energies(&total_energy);
//if we are initializing energy we have to calculate all energies anyway
ekin_update_flag = 0;
}
//calculate energies
if (ekin_update_flag == 0)
master_energy_calc();
else
calc_kinetic(&ekt, &ekr);
//sum up energies on master node, and update ghmcdata struct
if (this_node==0) {
ghmcdata.hmlt_old = ghmcdata.hmlt_new;
for (i = ekin_update_flag; i < total_energy.data.n; i++) {
result += total_energy.data.e[i];
}
if (ekin_update_flag == 1)
result += ekt+ekr;
ghmcdata.hmlt_new=result;
}
}
int tclcommand_analyze_parse_and_print_energy(Tcl_Interp *interp, int argc, char **argv)
{
/* 'analyze energy [{ fene <type_num> | harmonic <type_num> | subt_lj_harm <type_num> | subt_lj_fene <type_num> | subt_lj <type_num> | lj <type1> <type2> | ljcos <type1> <type2> | ljcos2 <type1> <type2> | gb <type1> <type2> | coulomb | kinetic | total }]' */
char buffer[TCL_DOUBLE_SPACE + TCL_INTEGER_SPACE + 2];
int i, j;
double value;
value = 0.0;
if (n_part == 0) {
Tcl_AppendResult(interp, "(no particles)",
(char *)NULL);
return (TCL_OK);
}
if (total_energy.init_status == 0) {
init_energies(&total_energy);
master_energy_calc();
}
if (argc == 0)
tclcommand_analyze_print_all(interp);
else {
if (ARG0_IS_S("kinetic"))
value = total_energy.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("umbrella") ||
ARG0_IS_S("endangledist")) {
if(argc<2 || ! ARG1_IS_I(i)) {
Tcl_ResetResult(interp);
Tcl_AppendResult(interp, "wrong # or type of arguments for: analyze energy 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_energy, i);
}
else if (ARG0_IS_S("nonbonded") ||
ARG0_IS_S("lj") ||
ARG0_IS_S("buckingham") ||
ARG0_IS_S("lj-cos") ||
ARG0_IS_S("lj-cos2") ||
ARG0_IS_S("cos2") ||
ARG0_IS_S("gb") ||
ARG0_IS_S("tabulated")) {
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 energy 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_energy, i, j);
}
else if( ARG0_IS_S("coulomb")) {
#ifdef ELECTROSTATICS
value = 0;
for (i = 0; i < total_energy.n_coulomb; i++)
value += total_energy.coulomb[i];
#else
Tcl_AppendResult(interp, "ELECTROSTATICS not compiled (see myconfig.hpp)\n", (char *)NULL);
#endif
}
else if( ARG0_IS_S("magnetic")) {
#ifdef DIPOLES
value = 0;
for (i = 0; i < total_energy.n_dipolar; i++)
value += total_energy.dipolar[i];
#else
Tcl_AppendResult(interp, "DIPOLES not compiled (see myconfig.hpp)\n", (char *)NULL);
#endif
}
else if (ARG0_IS_S("total")) {
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;
}
}
else {
Tcl_AppendResult(interp, "unknown feature of: analyze energy",
(char *)NULL);
return (TCL_ERROR);
}
Tcl_PrintDouble(interp, value, buffer);
Tcl_AppendResult(interp, buffer, (char *)NULL);
}
return (TCL_OK);
}