MDRAW.INI

The file is organized in sections and the user can alter the value of each keyword. It is strongly recommended to back up the file before doing
any permanent change of it. The various sections are:

[atoms]:  it allows to set the maximum number of atoms (Max_Atoms), bonds (Max_Bonds) and vibrational frequencies (Max_Frequencies) used by MOLDRAW.

Example:

[atoms]
Max_Atoms=10000
Max_Bonds=9500
Max_Frequencies=800

[files]: sets up the name of the files read at startup to load atomic properties and energetic parameters.

Example:

[files]
Parameter_Data=mdwparam.dat
Energetic_Data=mdwener.dat
Pluto_Data=mdwpluto.dat

[graphics]: sets up default for the graphic rendering of the structures. The user can alter each of these parameters by the (Display--->Setup screen...) menu:

Example:

[graphics]
Min_Wire_Thickness=1
Max_Wire_Thickness=2
Min_Tube_Thickness=3
Max_Tube_Thickness=6
Perspective_Balls=2
Scale_Balls=0.35
N_Spheres_Shade=16
Color_Value_Min=0.2
Color_Value_Max=0.9
Fast_Render_on_Move=1
Fast_Render_Atoms=50

[POV-Ray]: sets parameters for the graphical rendering of structures using the Persistence of vision program (PoVRay is available free of charge at http://www.povray.org).

The proper .POV file is exported from MOLDRAW (Export label of the toolbar and then select the PovRay [POV] option). PovRay usually saves graphic files in BMP format which is not very convenient. To set PovRay to save files in the PNG format, click here.

Povray keyword allows to keep the compatibility with earlier (< 3.5) Povray version (Povray=old) or to make POV files for release 3.5 and above(Povray=new).

The shadow keyword sets the shadows (shadow=1) in the rendered structure. If shadow=0 the rendering is much faster but the feeling of depth cueing is less pronunced.

To change colors of atoms, bonds and of the background alter the Color_XXX keywords by setting the rgb<r,g,b> fields. Please note that r, g and b are in the [0,1] range. For example Color_Background=rgb<1.0,0.0,0.0> set the background to red color, whereas Color_Background=rgb<0.5,0.5,0.5> sets it to gray.

To set the size of bonds change the Size_Stick keyword. Similar effects apply to the related keywords.

To change the number of dotted steps for rendering H-bonds change the Number_Dotted_Lines_Hbond keywords.

To change default size and shape of the vibrational frequency arrows change the variables Color_Arrows Size_Cylinder_Arrows Size_BaseCone_Arrows Size_Length_Arrows.

Example:

[POV-Ray]
Povray=new
ambient=0.2
diffuse=0.8
specular=0.15
roughness=0.0001
phong=0.9
shadow=0
Color_Background=rgb<1.0,1.0,1.0>
Color_Animate=rgb<0.65, 0.65, 0.65, 1.2>
Color_Arrows=rgb<1.0, 1.0, 0.0>
Color_Stick=rgb<0.75, 0.75, 0.75>
Color_Light=rgb<1.0,1.0,1.0>
Color_Light2=rgb<0.2,0.2,0.2>
Color_Hbond=rgb<0.5, 0.8, 0.5>
Color_Cell=rgb<0.8, 0.8, 0.0>
Size_Stick=0.05
Size_Wire=0.12
Size_Tube=0.16
Size_Pluto=0.10
Size_Solid=0.10
Size_Hbond=0.06
Size_Cell=0.01
Size_Cylinder_Arrows=0.06
Size_BaseCone_Arrows=0.15
Size_Length_Arrows=0.25
Scale_Vibra=0.9
Scale_Atom_Size=1.0
Scale_Hydrogen_Size=1.0
Number_Dotted_Lines_Hbond=10
Zoom=1.0

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