Python analyze_linear_momentum Examples

Example #1

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)

Example #2

File: visualization.py Project: ijancigova/espresso

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)

Example #3

File: lj_liquid_distribution.py Project: jenipherzjw/espresso

    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

Example #4

File: lj_liquid.py Project: HaoZeke/espresso

#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