예제 #1
0
    def write_animation( self,
                         qpoint=None,
                         anime_type='v_sim',
                         band_index=None,
                         amplitude=None,
                         num_div=None,
                         shift=None ):
        if qpoint==None:
            animation = Animation( [0, 0, 0],
                                   self.dynamical_matrix,
                                   self.primitive,
                                   shift=shift )
        else:
            animation = Animation( qpoint,
                                   self.dynamical_matrix,
                                   self.primitive,
                                   shift=shift )
        if anime_type=='v_sim':
            animation.write_v_sim( self.factor )

            
        if ( anime_type=='arc' or
             anime_type=='xyz' or
             anime_type=='jmol' or
             anime_type=='poscar' ):
            if band_index==None or amplitude==None or num_div==None:
                print "Parameters are not correctly set for animation."
                sys.exit(1)

            if anime_type=='arc' or anime_type==None:
                animation.write_arc( band_index,
                                     amplitude,
                                     num_div )
    
            if anime_type=='xyz':
                animation.write_xyz( band_index,
                                     amplitude,
                                     num_div,
                                     self.factor )
    
            if anime_type=='jmol':
                animation.write_xyz_jmol( amplitude=amplitude,
                                          factor=self.factor )
    
            if anime_type=='poscar':
                animation.write_POSCAR( band_index,
                                        amplitude,
                                        num_div )
예제 #2
0
    def write_animation(self,
                        q_point=None,
                        anime_type='v_sim',
                        band_index=None,
                        amplitude=None,
                        num_div=None,
                        shift=None,
                        filename=None):
        if self._dynamical_matrix is None:
            print("Warning: Dynamical matrix has not yet built.")
            return False

        if q_point is None:
            animation = Animation([0, 0, 0],
                                  self._dynamical_matrix,
                                  shift=shift)
        else:
            animation = Animation(q_point,
                                  self._dynamical_matrix,
                                  shift=shift)
        if anime_type == 'v_sim':
            if amplitude:
                amplitude_ = amplitude
            else:
                amplitude_ = 1.0

            if filename:
                animation.write_v_sim(amplitude=amplitude_,
                                      factor=self._factor,
                                      filename=filename)
            else:
                animation.write_v_sim(amplitude=amplitude_,
                                      factor=self._factor)
        if (anime_type == 'arc' or
            anime_type == 'xyz' or
            anime_type == 'jmol' or
            anime_type == 'poscar'):
            if band_index is None or amplitude is None or num_div is None:
                print("Warning: Parameters are not correctly set for "
                      "animation.")
                return False

            if anime_type == 'arc' or anime_type is None:
                if filename:
                    animation.write_arc(band_index,
                                        amplitude,
                                        num_div,
                                        filename=filename)
                else:
                    animation.write_arc(band_index,
                                        amplitude,
                                        num_div)

            if anime_type == 'xyz':
                if filename:
                    animation.write_xyz(band_index,
                                        amplitude,
                                        num_div,
                                        self._factor,
                                        filename=filename)
                else:
                    animation.write_xyz(band_index,
                                        amplitude,
                                        num_div,
                                        self._factor)

            if anime_type == 'jmol':
                if filename:
                    animation.write_xyz_jmol(amplitude=amplitude,
                                             factor=self._factor,
                                             filename=filename)
                else:
                    animation.write_xyz_jmol(amplitude=amplitude,
                                             factor=self._factor)

            if anime_type == 'poscar':
                if filename:
                    animation.write_POSCAR(band_index,
                                           amplitude,
                                           num_div,
                                           filename=filename)
                else:
                    animation.write_POSCAR(band_index,
                                           amplitude,
                                           num_div)

        return True
예제 #3
0
    def write_animation(self,
                        q_point=None,
                        anime_type='v_sim',
                        band_index=None,
                        amplitude=None,
                        num_div=None,
                        shift=None,
                        filename=None):
        if q_point == None:
            animation = Animation([0, 0, 0],
                                  self._dynamical_matrix,
                                  self._primitive,
                                  shift=shift)
        else:
            animation = Animation(q_point,
                                  self._dynamical_matrix,
                                  self._primitive,
                                  shift=shift)
        if anime_type == 'v_sim':
            if amplitude:
                amplitude_ = amplitude
            else:
                amplitude_ = 1.0

            if filename:
                animation.write_v_sim(amplitude=amplitude_,
                                      factor=self._factor,
                                      filename=filename)
            else:
                animation.write_v_sim(amplitude=amplitude_,
                                      factor=self._factor)

        if (anime_type == 'arc' or anime_type == 'xyz' or anime_type == 'jmol'
                or anime_type == 'poscar'):
            if band_index == None or amplitude == None or num_div == None:
                print "Parameters are not correctly set for animation."
                sys.exit(1)

            if anime_type == 'arc' or anime_type == None:
                if filename:
                    animation.write_arc(band_index,
                                        amplitude,
                                        num_div,
                                        filename=filename)
                else:
                    animation.write_arc(band_index, amplitude, num_div)

            if anime_type == 'xyz':
                if filename:
                    animation.write_xyz(band_index,
                                        amplitude,
                                        num_div,
                                        self._factor,
                                        filename=filename)
                else:
                    animation.write_xyz(band_index, amplitude, num_div,
                                        self._factor)

            if anime_type == 'jmol':
                if filename:
                    animation.write_xyz_jmol(amplitude=amplitude,
                                             factor=self._factor,
                                             filename=filename)
                else:
                    animation.write_xyz_jmol(amplitude=amplitude,
                                             factor=self._factor)

            if anime_type == 'poscar':
                if filename:
                    animation.write_POSCAR(band_index,
                                           amplitude,
                                           num_div,
                                           filename=filename)
                else:
                    animation.write_POSCAR(band_index, amplitude, num_div)
예제 #4
0
    def write_animation(self,
                        q_point=None,
                        anime_type='v_sim',
                        band_index=None,
                        amplitude=None,
                        num_div=None,
                        shift=None,
                        filename=None):
        self._set_dynamical_matrix()
        if q_point is None:
            animation = Animation([0, 0, 0],
                                  self._dynamical_matrix,
                                  shift=shift)
        else:
            animation = Animation(q_point,
                                  self._dynamical_matrix,
                                  shift=shift)
        if anime_type == 'v_sim':
            if amplitude:
                amplitude_ = amplitude
            else:
                amplitude_ = 1.0

            if filename:
                animation.write_v_sim(amplitude=amplitude_,
                                      factor=self._factor,
                                      filename=filename)
            else:
                animation.write_v_sim(amplitude=amplitude_,
                                      factor=self._factor)

            
        if (anime_type == 'arc' or
            anime_type == 'xyz' or
            anime_type == 'jmol' or
            anime_type == 'poscar'):
            if band_index is None or amplitude is None or num_div is None:
                print "Parameters are not correctly set for animation."
                sys.exit(1)

            if anime_type == 'arc' or anime_type is None:
                if filename:
                    animation.write_arc(band_index,
                                        amplitude,
                                        num_div,
                                        filename=filename)
                else:
                    animation.write_arc(band_index,
                                        amplitude,
                                        num_div)
    
            if anime_type == 'xyz':
                if filename:
                    animation.write_xyz(band_index,
                                        amplitude,
                                        num_div,
                                        self._factor,
                                        filename=filename)
                else:
                    animation.write_xyz(band_index,
                                        amplitude,
                                        num_div,
                                        self._factor)
    
            if anime_type == 'jmol':
                if filename:
                    animation.write_xyz_jmol(amplitude=amplitude,
                                             factor=self._factor,
                                             filename=filename)
                else:
                    animation.write_xyz_jmol(amplitude=amplitude,
                                             factor=self._factor)
    
            if anime_type == 'poscar':
                if filename:
                    animation.write_POSCAR(band_index,
                                           amplitude,
                                           num_div,
                                           filename=filename)
                else:
                    animation.write_POSCAR(band_index,
                                           amplitude,
                                           num_div)
예제 #5
0
파일: api_phonopy.py 프로젝트: nfh/phonopy
    def write_animation(self,
                        q_point=None,
                        anime_type='v_sim',
                        band_index=None,
                        amplitude=None,
                        num_div=None,
                        shift=None,
                        filename=None):
        if self._dynamical_matrix is None:
            print("Warning: Dynamical matrix has not yet built.")
            return False

        if q_point is None:
            animation = Animation([0, 0, 0],
                                  self._dynamical_matrix,
                                  shift=shift)
        else:
            animation = Animation(q_point,
                                  self._dynamical_matrix,
                                  shift=shift)
        if anime_type == 'v_sim':
            if amplitude:
                amplitude_ = amplitude
            else:
                amplitude_ = 1.0

            if filename:
                animation.write_v_sim(amplitude=amplitude_,
                                      factor=self._factor,
                                      filename=filename)
            else:
                animation.write_v_sim(amplitude=amplitude_,
                                      factor=self._factor)
        if (anime_type == 'arc' or
            anime_type == 'xyz' or
            anime_type == 'jmol' or
            anime_type == 'poscar'):
            if band_index is None or amplitude is None or num_div is None:
                print("Warning: Parameters are not correctly set for "
                      "animation.")
                return False

            if anime_type == 'arc' or anime_type is None:
                if filename:
                    animation.write_arc(band_index,
                                        amplitude,
                                        num_div,
                                        filename=filename)
                else:
                    animation.write_arc(band_index,
                                        amplitude,
                                        num_div)
    
            if anime_type == 'xyz':
                if filename:
                    animation.write_xyz(band_index,
                                        amplitude,
                                        num_div,
                                        self._factor,
                                        filename=filename)
                else:
                    animation.write_xyz(band_index,
                                        amplitude,
                                        num_div,
                                        self._factor)
    
            if anime_type == 'jmol':
                if filename:
                    animation.write_xyz_jmol(amplitude=amplitude,
                                             factor=self._factor,
                                             filename=filename)
                else:
                    animation.write_xyz_jmol(amplitude=amplitude,
                                             factor=self._factor)
    
            if anime_type == 'poscar':
                if filename:
                    animation.write_POSCAR(band_index,
                                           amplitude,
                                           num_div,
                                           filename=filename)
                else:
                    animation.write_POSCAR(band_index,
                                           amplitude,
                                           num_div)

        return True