diff --git a/doc/displace_atoms.html b/doc/displace_atoms.html index 9f46e08d97..1fb1b9434f 100644 --- a/doc/displace_atoms.html +++ b/doc/displace_atoms.html @@ -17,7 +17,7 @@
move args = delx dely delz delx,dely,delz = distance to displace in each dimension (distance units) @@ -28,7 +28,11 @@ clo,chi = lower and upper bound of domain to displace (distance units) random args = dx dy dz seed dx,dy,dz = random displacement magnitude in each dimension (distance units) - seed = random # seed (positive integer) + seed = random # seed (positive integer) + rotate args = Px Py Pz Rx Ry Rz theta + Px,Py,Pz = origin point of axis of rotation (distance units) + Rx,Ry,Rz = axis of rotation vector + theta = angle of rotation (degrees)
Distance units for displacement are determined by the setting of box -or lattice for the units keyword. Box means distance units as -defined by the units command - e.g. Angstroms for real -units. Lattice means distance units are in lattice spacings. The +
The rotate style rotates each atom in the group by the angle theta +around a rotation axis R = (Rx,Ry,Rz) that goes thru a point P = +(Px,Py,Pz). The direction of rotation for the atoms around the +rotation axis is consistent with the right-hand rule: if your +right-hand's thumb points along R, then your fingers wrap around the +axis in the direction of positive theta. +
+Distance units for displacements and the origin point of the rotate +style are determined by the setting of box or lattice for the +units keyword. Box means distance units as defined by the +units command - e.g. Angstroms for real units. +Lattice means distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing.
@@ -96,9 +108,13 @@ as the initial mapping attempted to be.Restrictions: none
+You cannot rotate around any rotation vector except the z-axis for a +2d simulation. +
Related commands:
-lattice, change_box, +fix_move
Default:
diff --git a/doc/displace_atoms.txt b/doc/displace_atoms.txt index 53585c059c..f4a976b221 100644 --- a/doc/displace_atoms.txt +++ b/doc/displace_atoms.txt @@ -13,7 +13,7 @@ displace_atoms command :h3 displace_atoms group-ID style args keyword value ... :pre group-ID = ID of group of atoms to displace :ulb,l -style = {move} or {ramp} or {random} :l +style = {move} or {ramp} or {random} or {rotate} :l {move} args = delx dely delz delx,dely,delz = distance to displace in each dimension (distance units) {ramp} args = ddim dlo dhi dim clo chi @@ -23,7 +23,12 @@ style = {move} or {ramp} or {random} :l clo,chi = lower and upper bound of domain to displace (distance units) {random} args = dx dy dz seed dx,dy,dz = random displacement magnitude in each dimension (distance units) - seed = random # seed (positive integer) :pre + seed = random # seed (positive integer) + {rotate} args = Px Py Pz Rx Ry Rz theta + Px,Py,Pz = origin point of axis of rotation (distance units) + Rx,Ry,Rz = axis of rotation vector + theta = angle of rotation (degrees) :pre + zero or more keyword/value pairs may be appended :l keyword = {units} value = {box} or {lattice} :pre @@ -59,10 +64,18 @@ random displacement, uniformly sampled from a value between -dx and used in such a way that the displacement of a particular atom is the same, regardless of how many processors are being used. -Distance units for displacement are determined by the setting of {box} -or {lattice} for the {units} keyword. {Box} means distance units as -defined by the "units"_units.html command - e.g. Angstroms for {real} -units. {Lattice} means distance units are in lattice spacings. The +The {rotate} style rotates each atom in the group by the angle {theta} +around a rotation axis {R} = (Rx,Ry,Rz) that goes thru a point {P} = +(Px,Py,Pz). The direction of rotation for the atoms around the +rotation axis is consistent with the right-hand rule: if your +right-hand's thumb points along {R}, then your fingers wrap around the +axis in the direction of positive theta. + +Distance units for displacements and the origin point of the {rotate} +style are determined by the setting of {box} or {lattice} for the +{units} keyword. {Box} means distance units as defined by the +"units"_units.html command - e.g. Angstroms for {real} units. +{Lattice} means distance units are in lattice spacings. The "lattice"_lattice.html command must have been previously used to define the lattice spacing. @@ -88,9 +101,13 @@ as the initial mapping attempted to be. [Restrictions:] none +You cannot rotate around any rotation vector except the z-axis for a +2d simulation. + [Related commands:] -"lattice"_lattice.html, "change_box"_change_box.html +"lattice"_lattice.html, "change_box"_change_box.html, +"fix_move"_fix_move.html [Default:]