def _init_log(self):
if log.do_medium:
log('Unit cell')
log.hline()
log('Number of periodic dimensions: %i' % self.cell.nvec)
lengths, angles = self.cell.parameters
names = 'abc'
for i in xrange(len(lengths)):
log('Cell parameter %5s: %10s' % (names[i], log.length(lengths[i])))
names = 'alpha', 'beta', 'gamma'
for i in xrange(len(angles)):
log('Cell parameter %5s: %10s' % (names[i], log.angle(angles[i])))
log.hline()
log.blank()
def _init_log(self):
if log.do_medium:
log('Unit cell')
log.hline()
log('Number of periodic dimensions: %i' % self.cell.nvec)
lengths, angles = self.cell.parameters
names = 'abc'
for i in range(len(lengths)):
log('Cell parameter %5s: %10s' % (names[i], log.length(lengths[i])))
names = 'alpha', 'beta', 'gamma'
for i in range(len(angles)):
log('Cell parameter %5s: %10s' % (names[i], log.angle(angles[i])))
log.hline()
log.blank()
def log(self):
rvecs = self.ff.system.cell.rvecs
lengths, angles = self.ff.system.cell.parameters
rvec_names = 'abc'
angle_names = ['alpha', 'beta', 'gamma']
log(" ")
log("Final Unit Cell:")
log("----------------")
log("- cell vectors:")
for i in xrange(len(rvecs)):
log(" %s = %s %s %s" %(rvec_names[i], log.length(rvecs[i,0]), log.length(rvecs[i,1]), log.length(rvecs[i,2]) ))
log(" ")
log("- lengths, angles and volume:")
for i in xrange(len(rvecs)):
log(" |%s| = %s" % (rvec_names[i], log.length(lengths[i])))
for i in xrange(len(angles)):
log(" %5s = %s" % (angle_names[i], log.angle(angles[i])))
log(" volume = %s" % log.volume(self.ff.system.cell.volume) )
def log(self):
rvecs = self.ff.system.cell.rvecs
lengths, angles = self.ff.system.cell.parameters
rvec_names = 'abc'
angle_names = ['alpha', 'beta', 'gamma']
log(" ")
log("Final Unit Cell:")
log("----------------")
log("- cell vectors:")
for i in xrange(len(rvecs)):
log(" %s = %s %s %s" %
(rvec_names[i], log.length(rvecs[i, 0]), log.length(
rvecs[i, 1]), log.length(rvecs[i, 2])))
log(" ")
log("- lengths, angles and volume:")
for i in xrange(len(rvecs)):
log(" |%s| = %s" % (rvec_names[i], log.length(lengths[i])))
for i in xrange(len(angles)):
log(" %5s = %s" % (angle_names[i], log.angle(angles[i])))
log(" volume = %s" % log.volume(self.ff.system.cell.volume))
