def main_loop(): global energies print("run %d at time=%f " % (i, system.time)) integrate.integrate(int_steps) mayavi.update() energies = analyze.energy(system=system) print(energies) plot.set_xdata(numpy.append(plot.get_xdata(), system.time)) plot.set_ydata(numpy.append(plot.get_ydata(), energies['total'])) obs_file.write('{ time %s } %s\n' % (system.time, energies)) linear_momentum = analyze.analyze_linear_momentum(system=system) print(linear_momentum)
r, dist = analyze.distribution(system, type_list_a=distr_type_list_a, type_list_b=distr_type_list_b, r_min=distr_r_min, r_max=distr_r_max, r_bins=distr_r_bins, log_flag=distr_log_flag, int_flag=distr_int_flag) distr_r = r distr_values += dist # energies = es._espressoHandle.Tcl_Eval('analyze energy') energies = analyze.energy(system=system) print(energies) obs_file.write('{ time %s } %s\n' % (system.time, energies)) linear_momentum = analyze.analyze_linear_momentum(system=system) print(linear_momentum) # print(analyze.calc_rh(system,0,3,5)) # print(analyze.calc_rg(system,0,3,5)) # print(analyze.calc_re(system,0,3,5)) # write observables # set energies [analyze energy] # puts $obs_file "{ time [setmd time] } $energies" # puts -nonewline "temp = [expr [lindex $energies 1 1]/(([degrees_of_freedom]/2.0)*[setmd n_part])]\r" # flush stdout # write intermediate configuration # if { $i%10==0 } { # polyBlockWrite "$name$ident.[format %04d $j]" {time box_l} {id pos type} # incr j
#energies = es._espressoHandle.Tcl_Eval('analyze energy') energies = analyze.energy(system=system) print(energies) j = 0 for i in range(0,int_n_times): print("run %d at time=%f " % (i,system.time)) # es._espressoHandle.Tcl_Eval('integrate %d' % int_steps) integrate.integrate(int_steps) # energies = es._espressoHandle.Tcl_Eval('analyze energy') energies = analyze.energy(system=system) print(energies) obs_file.write('{ time %s } %s\n' % (system.time,energies)) linear_momentum = analyze.analyze_linear_momentum(system=system) print(linear_momentum) #print(analyze.calc_rh(system,0,3,5)) #print(analyze.calc_rg(system,0,3,5)) #print(analyze.calc_re(system,0,3,5)) # write observables # set energies [analyze energy] # puts $obs_file "{ time [setmd time] } $energies" # puts -nonewline "temp = [expr [lindex $energies 1 1]/(([degrees_of_freedom]/2.0)*[setmd n_part])]\r" # flush stdout # write intermediate configuration # if { $i%10==0 } { # polyBlockWrite "$name$ident.[format %04d $j]" {time box_l} {id pos type} # incr j