# This is the configuration file for PovChem 1.0.
#
# The options in this file serve two purposes. When running PovChem in the
# usual interactive mode, these options define the default answers to the
# various questions PovChem asks. For the most part, it just saves typing.
# These options are in the first section below.
#
# However, there are some options that can *only* be changed via this
# configuration file. Those options are in the second section below.
#
# When running PovChem non-interactively via the "-default" command-line
# switch, the options in this file fully set up the model to be created.
# This way PovChem can be used, say, by animation scripts or other applications
# that require multiple molecules to be processed, so that you don't have to
# answer PovChem's questions 500 times...
#
# Each line must have, in this order: the name of the option, an '=' symbol,
# and the option's value(s). Multiple values should be separated by commas.
# Options can be listed in any order, and not all options need be defined
# since there are built-in defaults (indicated in the text before each
# variable). If you don't want to change from the default, just put a '#'
# at the beginning of the option line or leave the line blank after the '='.
#
# Blank lines and lines beginning with "#" are ignored. Options and values
# are case insensitive except filenames on some platforms. If an option is
# specified more than once, the last definition will be used.
#
# All numbers are in Angstroms, except for color rgb values which can range
# from 0.0 to 1.0. No quotation marks are needed for any variable.
#


#############################################
# OPTIONS THAT CAN BE OVERRIDDEN AT RUNTIME #
#############################################

# 'PeriodicTable' is the file you want to use for PovChem's element
# definitions. Default is "periodic.tab".
#
#PeriodicTable = other.tab

# 'Model' is the basic image type; can be CPK, BallAndStick, or Cylinder.
# Default is Cylinder.
#
Model = Cylinder

# The basic style of coloring for Cylinder models, or for the atoms in CPK
# or BallAndStick models; can be ByElement, ByPDB, or AllTheSame. If
# the latter, the Default(Red,Green,Blue) values below will be used. If 
# ByPDB, the next option after this defines which PDB fields to use. See
# the manual for more on how colors are assigned. Default is ByElement.
#
Coloring = ByElement

# If Coloring is ByDB, 'PDBFields' says which PDB fields to color by; can
# be Residue (by residue name), Chain (by chain i.d.), ResChSeq (by
# residue name, chain i.d., and sequence number), or ResElem (separate 
# colors for each element for each residue). See the manual for more 
# details. Default is ResChSeq.
#
PDBFields = ResChSeq

# If Model is BallAndStick, 'StickColoring' says how to color the sticks,
# with exactly the same options as the 'Coloring' of the balls. Default is
# ByPDB.
#
StickColoring =         ByPDB  

# If Model is BallAndStick and *both* 'Coloring' (of the balls) and
# 'StickColoring' are ByPDB, then you have the choice of either using the
# same color list for the sticks as for the balls (so that the color of the
# balls always matches the ends of the sticks), or using a different set of 
# PDB fields for the sticks. 'ColorSticksLikeBalls', either Yes or No, makes
# this decision. If No, then 'StickPDBFields' says which PDB fields to
# use for the stick coloring, with the same options as PDBFields above.
# Default is No and Residue, respectively.
#
ColorSticksLikeBalls =  No
StickPDBFields =        Residue

# These three define the color for CPK atoms or Balls (in Ball and Stick model)
# colored AllTheSame. Default is light purple: 0.6, 0.2, and 0.9.
#
AllAtomRed =        0.6
AllAtomGreen =      0.2
AllAtomBlue =       0.9

# These three define the color for Cylinders or Sticks (in Ball and Stick model)
# colored AllTheSame. Default is light cyan: 0.2, 0.8, and 0.5.
#
AllBondRed =        0.2
AllBondGreen =      0.8
AllBondBlue =       0.5

# 'CylinderRadius' is the radius of the bonds when using the Cylinder model.
# Default is 0.25.
#
CylinderRadius = 0.25

# If the Model is BallAndStick, 'BallRadiusType' determines how the balls
# are sized; can be Proportional for size proportional to vdW radius, or 
# Constant. The next two options after this are thus related to this one.
# Default is Proportional.
#
BallRadiusType = Proportional

# If BallRadiusType is Proportional, 'Proportion' is the proportionality 
# constant; i.e. radius=(vdW radius)*Proportion. Default is 0.2.
#
Proportion = 0.2

# If BallRadiusType is Constant, 'BallRadius' is the radius for all the balls.
# Default is 0.3.
#
BallRadius = 0.3

# For BallAndStick Model, 'OrderThickness' can be either Constant to make all
# sticks the same radius, or Proportional to make thickness vary with bond
# order.  Default is Constant.
#
# See also the next option, and also the (Double,Triple,HighOrder)Factor
# section below, as these can only be changed via this config file to
# determine the relative thickness of higher-ordered bonds.
#
OrderThickness = Constant

# 'StickRadius' is the radius of the bonds when OrderThickness above is
# Constant, or the radius of single-order bonds when OrderThickness is
# Proportional. Default is 0.1.
#
StickRadius = 0.1

# For a bond that has different colored ends, 'ColorSplit' says where to change
# color along the length of the bond. If Equal, the color changes halfway. If
# Proportional, the color changes at a point proportional to the 'Power' (see
# this option below) of the vdW radii - so that a smaller atom will have a
# smaller portion of the bond colored by that atom. If Shaded, the color will
# change smoothly along the bond so that there is no sharp color change.
# Default is Proportional.
#
ColorSplit = Proportional

# These next several control the hydrogen bond calculator.
#
# 'FindHBonds' says whether or not to calculate hydrogen bonds. Default is
# No. If Yes, 'HBondDashes' tells how many dashes to put in an average-length
# hydrogen bond of 1.9A (default 3), and 'HBondRadius' is how thick to make
# the hydrogen bond.
#
FindHBonds  = no
HBondDashes = 3
HBondRadius = 0.1

# 'HBondDonors' is a list of element symbols; hydrogens attached to elements
# in this list can be hydrogen bond donors, default "N, O". 'HBondAcceptors'
# is a list of which elements can accept hydrogen bonds, default "N, O".
#
# An H-bond is found under the following conditions: the H..A distance is
# between 'MinDist' and 'MaxDist', the donor-hydrogen-acceptor angle is at least
# 'MinDHAAngle' and all hydrogen-acceptor-(other atom) angles are at least
# 'MinHARAngle'. Set MinDHA to near 180 if you only want to find very
# straight H-bonds. See the manual for more detail. Defaults are MinDist 1.0,
# MaxDist 3.1, MinDHAAngle 140, and MinHARAngle 60.
#
HBondDonors =   N, O
HBondAcceptors= N, O
MinDist =       1.0
MaxDist =       3.1
MinDHAAngle =   140
MinHARAngle =   60

# These three define the color of the hydrogen bonds. Default is a bright
# yellow: 'HBondRed' 1.0, 'HBondGreen' 1.0, and 'HBondBlue' 0.0.
#
HBondRed =      1.0
HBondGreen =    1.0
HBondBlue =     0.0

# These three define the background color. Default is black: 'BackgroundRed',
# 'BackgroundGreen', and 'BacgkgroundBlue' all 0.0.
#
BackgroundRed =         0.0
BackgroundGreen =       0.0
BackgroundBlue =        0.0

# 'Orientation' is either Lansdscape or Portrait. Default is Landscape.
# Remember that the pixel ratio of the long side to the short side must be
# exactly 4/3.
#
Orientation = Landscape

# 'View' says whether to use the Standard view (+X right, +Y up, and +Z into
# the screen), or to have PovChem make a BestGuess to try to set up a view
# such that as much of the molecule as possible is visible. Default is
# Standard.
#
# If you want to set up your own camera angle/view, set View to UserDefined, 
# and then you *must* set the next two sets of options as well, and the value
# of Orientation above will be ignored as the UserDefined settings will take
# care of that.
#
View = BestGuess

# If, and only if, View is UserDefined, then these will set up the camera 
# angle. Only do this if you are a real expert at POV-Ray scenes, because if 
# these are set improperly, your picture will be garbage! These options are
# really only intended to allow other programs to interface with PovChem to
# provide a precise view.
#
# 'Camera(X,Y,Z)' is the location of the camera. 'LookAt(X,Y,Z)' is the
# point the camera is aimed at. 'Sky(X,Y,Z)' is a vector that must be
# perpendicular to a vector from Camera to LookAt, that defines which direction
# is up in the traced image. These vectors are directly analogous to the
# "location", "look_at", and "sky" vectors in a POV-Ray scene.
#
CameraX = -30
CameraY = -25.0
CameraZ = 40
LookAtX = 0.0
LookAtY = 0.0
LookAtZ = 0.0
SkyX = -0.26295
SkyY = -0.717137
SkyZ = -0.645423

# If, and only if, View is UserDefined, then these will set up the size of the
# view - both the aspect ratio and the "zoom factor".
#
# 'WindowDistance' defines the distance from the camera to the view window.
# It is somewhat analogous to the POV-Ray "direction" vector, except it assumes
# that this distance is along the line-of-sight from the camera to the LookAt
# point. 'WindowHigh' and 'WindowWide' define the size and aspect ratio of the
# view window that is assumed to be in a plane perpendicular to the line-of-
# sight.
#
# Think of yourself at the camera location, looking through a window in a wall
# WindowDistance away, at an object at the LookAt point. The size of the window
# in the wall and the distance between you and the window (and also between 
# the window and the object) determines how much of the object behind it you 
# can see.
#
WindowDistance = 40.0
WindowHeight   = 40
WindowWidth    = 40

# 'StereoSeparationFactor' defines the distance between the left and right
# eye locations in the stereo view, as a proportion of the distance between
# the camera location and the center of the molecule. The default value of
# 0.1 seems to look good; increase it for increased depth in the stereo-
# viewed image.
#
# In "-default" mode, if 'MakeStereoPair' is Yes, the stereo pair files will
# also be created, and if RunPovRay is also Yes (and POV-Ray is set up), then
# the left and right images will be traced (and not the centered, mono image).
# Default is No.
#
# DOS USERS! You must make your input filename 6 characters or less, otherwise
# the left and right .pov files will overwrite each other. They are called
# (basename)-left.pov and (basename)-right.pov, and the 6-characters allows
# them to be distinguished as XXXXXX-l.pov and XXXXXX-r.pov, since the DOS
# base filenames are just truncated.
#
StereoSeparationFactor = 0.10
MakeStereoPair = No


################################################
# OPTIONS MODIFIABLE ONLY VIA THIS CONFIG FILE #
################################################

# Define the POVRay option to turn on the ability to run POV-Ray from PovChem.
# If you're using "-default" mode, you can also have PovChem call POV-Ray
# to make your picture by setting 'RunPOVRay' to "Yes". If MakeStereoPair is
# also "Yes", then RunPOVRay = "Yes" will cause PovChem to make the left and
# right stereo pair, not the centered, mono image, when run in "-default"
# mode.
#
# If you want to have PovChem call POV-Ray for you, you must also include the
# full path for the program ('POVRay'), the full path to the standard include
# files ('POVIncludeDir'), and the command-line options (except the filenames).
# The 'POVRay' variable must come first!
#
# If you don't know how to use POV-Ray, I'd suggest leaving the 'POVOptions'
# alone. See the POV-Ray manual for what these options mean. Don't put commas
# between the options on this line. Users of POV-Ray 3.0 may need to add a
# "-P" to the options when doing animations, so that POV-Ray will not wait
# for you to hit a key after tracing each frame.
#
# No matter whether you do Landscape or Portrait, 'POVWidth' is the pixel
# width of the image. The pixel height will be calculated with the appropriate
# aspect ratio.
#
# If you aren't going to be running POV-Ray from PovChem, just comment out
# or leave blank the "POVRay" line, and the next five options will be ignored.
#
#POVRay =        d:\graphics\povray\povray.exe
POVRay =        /usr/local/bin/povray
POVWidth =      640
POVOptions =    +V -D +Q9 +A +FT +B32
RunPOVRay =     No

# This is the default POV texture for everything, a sort of shiny plastic
# non-reflective texture with soft highlight. If you don't know how to use
# POV-Ray, don't mess with these values or your model may look weird.
#
# If you are a POV-Ray expert, you can uncomment the 'UserFinish' line and
# everything up to the mandatory last line containing only the '}'. It
# must be a valid POV-Ray finish statement.
#
# If you're going to use the default texture, you must comment out *all*
# the lines in the finish statment.
#
#UserFinish = finish {
#  ambient 0.2
#  diffuse 0.7
#  reflection 0.0
#  brilliance 1.0
#  phong 0.3
#  phong_size 50
#  specular 0.0
#}

# The default texture is Plastic (without quotes), as defined just above,
# but if you have defined your own finish above, you can name it here.
# Otherwise just leave 'Finish' commented out.
#
#Finish = Plastic

# If you want to view your pictures via PovChem, then uncomment this
# 'Viewer' option, and supply an absolute path for a viewer that can read
# the type of image POV-Ray generates - usually TGA (also called TARGA).
#
#Viewer = c:\util\dvpeg.exe
Viewer = /usr/local/bin/xv

# If ColorSplit is Proportional, 'Power' determines the power of the vdW radii
# to which the point of color change is proportional. See the manual for
# more detail. Default is 2.0. Power 1.0 is the same as halfway; higher
# Power makes the color change more off-center.
#
Power = 2.0

# If OrderThickness (above) is PROPORTIONAL, then these factors are applied
# to StickRadius to make thicker bonds for higer order; i.e., a double
# bond will have radius StickRadius*DoubleFactor. Defaults are 1.5 for
# DoubleFactor, 2.0 for TripleFactor, and 2.5 for HighOrderFactor (anything
# beyond triple bonds).
#
DoubleFactor =    1.5
TripleFactor =    2.0
HighOrderFactor = 2.5

# 'MaxBondsPerAtom' is the maximum number of other atoms that can be bound
# to a given atom, by any order of bond, including by a hydrogen bond. The
# default is 5. The higher the number, the more memory required (especially
# for large structures); increase this number if you get an error message
# about bond space exceeded.
MaxBondsPerAtom = 5