- 1.7
- 1.6
- 1.5
- Beta
- Examples (for 1.6a)
- Misc
Set up the disordered builder to create systems from individual components using Monte Carlo methods.
Syntax:
void disorder( | ncycles); |
int | ncycles; |
Start the disordered builder, requesting ncycles cycles of Monte Carlo moves.
For example:
disorder(50);
runs 50 cycles of the disordered builder.
Syntax:
void nmols( | n); |
int | n; |
Specify that n copies of the current model are to be added (or attempted to be added) during the build process.
For example:
nmols(300);
requests that the current model, whatever it is, should be used in disordered building and that there should be 300 copies of the model in the new system.
Syntax:
void listcomponents( | ); |
Prints a list of the currently requested populations for all models to be added during the disordered building process.
For example:
listcomponents();
Syntax:
void regioncentre( | x, | |
| y, | ||
z); |
double | x; |
double | y; |
double | z; |
Sets the coordinates of the centre of the set region for the current model.
For example:
regioncentre(5.0, 7.0, 6.0);
sets the centre of the current model's region to {5.0, 7.0, 6.0}.
Syntax:
void regioncentrefrac( | fx, | |
| fy, | ||
fz); |
double | fx; |
double | fy; |
double | fz; |
As with regioncentre, sets the coordinates of the centre of the set region for the current model but in fractional cell coordinates.
Syntax:
void regiongeometry( | x, | |
| y, | ||
z); |
double | x; |
double | y; |
double | z; |
Sets the geometry of the allowed region for the current model. The x, y, and z values determine the total extent/size of the region along each principal axis. For cylindrical regions, x and y determine the radii of the cylinder in the perpendicular directions to the cylinder vector, while z determines the length of the cylinder.
For example:
regiongeometry(10.0, 10.0, 3.0);
sets the geometry of the region for the current model. For example, if the region was of type 'sphere' this would create an elongated ellipsoid.
Syntax:
void regiongeometryfrac( | fx, | |
| fy, | ||
fz); |
double | fx; |
double | fy; |
double | fz; |
As with regiongeometry, sets the geometry of the allowed region for the current model but in fractional cell coordinates.
Syntax:
void regionoverlap( | allowoverlap); |
bool | allowoverlap; |
Determines whether additions into the current model's region are allowed to overlap with regions defined for other models. Default is true.
For example:
regionoverlap("false");restricts the current model to the subspace of its defined region that does not overlap with any other region.
Syntax:
void regionrotation( | rotx, | |
roty); |
double | rotx; |
double | roty; |
Set the rotations of the current region.
Syntax:
void regionshape( | shape); |
string | shape; |
Sets the shape of the allowed insertion region for the current model. Valid shapes are 'cell', 'cuboid', 'spheroid' and 'cylinder'.
For example:
regionshape("sphere");restricts the current model to a spherical region of the cell.
Syntax:
double vdwscale( | ); |
double vdwscale( | scale); |
double | scale; |
Sets the scaling factor for VDW radii to use in the disordered builder, or returns the current value.
For example:
vdwscale(0.75);
scales all VDW radii by 0.75 in the calculation.
dosuble currentscale = vdwscale();
returns the current VDW scaling factor that will bbe applied.