| abs |
general function: absolute value |
| AbsorptionFactor |
real function: return the absorption
factor (cm-1) |
| AddAtom |
procedure: add atom to asymmetric unit |
| AddCrystalPlot |
procedure: create a Crystal Plot
window |
| AddGenerator |
procedure: add generator |
| AddGraph |
procedure: create a Graph window |
| AddPlots |
procedure: add / subtract Graph plots |
| AddRelPlot |
procedure: create a RelPlot window |
| AngleDirections |
real function: angle between two
directions in real space |
| AnglePlanes |
real function: angle between two plane
normals |
| ApplyOperator |
procedure: apply operator r,t to
fractional coords |
| arccos |
real function: inverse cosine |
| arcsin |
real function: inverse sine |
| arctan |
real function: inverse tangent |
| AtomElement |
string function: return element for
atom |
| AtomicMass |
real function: return relative atomic
mass for element |
| AtomicNumber |
integer function: return atomic number
of element |
| AtomLabel |
string function: return label for atom
index |
| AtomNCell |
integer function: return number in
unit cell for atom |
| AtomUequiv |
real function: return equivalent
displacement parameter for atom |
| AtomUtype |
integer function: return type of
displacement parameter for atom |
| Bijvoet |
real function: return Bijvoet ratio |
| BondAngle |
real function: return angle between
ith and jth bonds from given asymmetric unit site |
| BondAtom |
string function: return atom at far
end of ith bond from given asymmetric unit site |
| BondCoords |
procedure: calculate coords of atom at
far end of ith bond from given asymmetric unit site |
| BondLength |
real function: return length of ith
bond from given asymmetric unit site |
| boolean |
boolean type: logical true or false |
| bug |
procedure: break with bug report |
| cascade |
procedure: cascade the windows |
| cd |
procedure: change working directory |
| CellVolume |
real function: return cell volume |
| CentringTranslationOperator |
procedure: calculate vector t for the
ith centring translation |
| CentringTranslationString |
string function: return a string for
the ith centring translation |
| Centrosymmetric |
boolean function: return crystal
centrosymmetric |
| char |
character type: ASCII character |
| chars2string |
procedure: convert an array of chars
into a string |
| chr |
character function: ASCII character |
| clearconsole |
procedure: clear the console |
| ClearGraph |
procedure: clear a Graph window |
| close |
procedure: close a file |
| context |
procedure: set context ON/OFF |
| copy |
procedure: copy file |
| cos |
real function: trig cosine |
| CreateCif |
procedure: create a CIF |
| CreateOpal |
procedure: create an Opal file |
| CreateShelxl |
procedure: create a Shelxl file |
| CreateVRCrystal |
procedure: write a VRML .wrl file of
the crystal structure |
| CrystalSystem |
integer function: return crystal
system |
| cwd |
string function: currentworking
directory |
| date |
string function: return current date |
| debug |
procedure: debug script |
| del |
procedure: delete file |
| DeleteAllAtoms |
procedure: delete all atoms from
asymmetric unit |
| DeleteAllGenerators |
procedure: delete all generators |
| DeleteAllReflections |
procedure: free memory for current
reflection list |
| DeleteAtom |
procedure: delete atom from asymmetric
unit |
| DeleteCrystalPlot |
procedure: delete a Crystal Plot
window |
| DeleteGenerator |
procedure: delete one generator |
| DeleteGraph |
procedure: delete a Graph window |
| DeletePlot |
procedure: delete a plot |
| DeletePowder |
procedure: free memory used by powder
pattern |
| DeleteRelPlot |
procedure: delete a RelPlot window |
| Density |
real function: return the density
(gcm-3) |
| dimension |
procedure: extension to redimension an
array |
| dir |
procedure: list files in directory |
| dispose |
procedure: standard pascal dynamic
memory disposal |
| Distance |
real function: distance in Angstroms
between two points in real space |
| dos |
procedure: dos command shell |
| DSpacing |
real function: return d-spacing |
| DtoTwoTheta |
real function: convert d-spacing to
two theta |
| ElementName |
string function: return element
name/symbol from symbol/name/number |
| EmptyCrystal |
procedure: reset to empty crystal |
| env |
procedure: list environment variables |
| eof |
boolean function: end of file ? |
| eoln |
boolean function: end of line ? |
| EquivAtoms |
procedure: get coords of equivalent
atoms |
| EquivCoords |
procedure: get x,y,z for atom in unit
cell |
| EquivOperator |
procedure: get operator r,t for atom
in unit cell |
| EquivReflections |
boolean function: test if two
reflections are equivalent |
| EquivUaniso |
procedure: get Uij for atom in unit
cell |
| exec |
procedure: run an executable |
| exp |
real function: exponent |
| false |
boolean constant: logical false |
| fileopened |
boolean function: is the file open |
| FirstHKL |
procedure: set first reflection |
| FractionaltoOrthogonal |
procedure: convert fractional to
orthogonal coordinates |
| FSquared |
real function: return squared modulus
of structure factor |
| Gaussian |
real function: return value of
Gaussian |
| GeneralPositionOperator |
procedure: calculate operator r,t for
the ith general position |
| GeneralPositionString |
string function: return a string for
the ith general position |
| GeneratorOperator |
procedure: calculate operator r,t for
the ith generator |
| GeneratorString |
string function: return a string for
the ith generator |
| GetAnomalous |
procedure: get anomalous correction
factor for atom |
| GetBondRadius |
procedure: get bonding radius for atom |
| GetBondTolerance |
procedure: get bonding tolerance |
| GetBondType |
procedure: get bonding type for atom |
| GetCell |
procedure: get cell lengths and angles |
| GetCoords |
procedure: get x,y,z for atom |
| GetCrystalPlotCells |
procedure: get the Crystal Plot cell
replication |
| GetCrystalPlotInteractive |
procedure: get interactive mode for a
Crystal Plot window |
| GetCrystalPlotProjection |
procedure: get the Crystal Plot
projection |
| GetCrystalPlotView |
procedure: get the Crystal Plot view |
| GetDispersion |
procedure: get use of dispersion
correction |
| GetDisplayColour |
procedure: get display colour for atom |
| GetDisplayRadius |
procedure: get display radius for atom |
| GetDRange |
procedure: get d range used in
reflection list |
| getenv |
procedure: get environment variable |
| GetEquivReflection |
procedure: calculate indices of ith
equivalent reflection |
| GetGraphXRange |
procedure: get x range of a Graph |
| GetGraphYRange |
procedure: get the y range of a Graph |
| GetHKL |
procedure: fill out hkl for ith
reflection |
| GetHKLRange |
procedure: get hkl range used in
reflection list |
| GetIncludeReflections |
procedure: get types of reflections in
list |
| GetLambda |
procedure: get the current wavelength |
| GetLatticeType |
procedure: get lattice centring |
| GetOccupancy |
procedure: get occupancy for atom |
| GetOrigin |
procedure: get space group origin |
| GetPlot |
procedure: get plot x-y data |
| GetPlotColour |
procedure: get the plot colour |
| GetPlotStyle |
procedure: get the plot style |
| GetPowderKa2 |
procedure: get details of k alpha 2
for powder simulation |
| GetPowderRange |
procedure: get range and step for
powder simulation |
| GetPowderScale |
procedure: get scale factor for powder
simulation |
| GetPowderShape |
procedure: get shape function for
powder simulation |
| GetPowderUVW |
procedure: get u,v and w for powder
simulation |
| getprompt |
procedure: get prompt string |
| GetRadiation |
procedure: get the radiation type |
| getrandomseeds |
procedure: get current random seed and
sequence |
| getrandomtype |
procedure: get random type |
| GetRCell |
procedure: get reciprocal cell lengths
and angles |
| GetRelPlotInteractive |
procedure: get interactive mode for a
RelPlot window |
| GetRelPlotLayer |
procedure: get the RelPlot layer |
| GetRelPlotMode |
procedure: get RelPlot display mode |
| GetRelPlotProjection |
procedure: get the RelPlot projection |
| GetRelPlotView |
procedure: get the RelPlot view |
| GetSFactor |
procedure: get coeffs for X-ray
scattering factor for atom |
| GetSLength |
procedure: get neutron scattering
length for atom |
| GetSpaceGroup |
procedure: get space group |
| GetTitle |
procedure: get the crystal title |
| GetTwoThetaRange |
procedure: get 2-theta range used in
reflection list |
| GetType |
procedure: get species for atom |
| GetUaniso |
procedure: get anisotropic thermal
parameter for atom |
| GetUiso |
procedure: get isotropic thermal
parameter for atom |
| help |
procedure: help on a command |
| hideconsole |
procedure: close the console |
| home |
procedure: return to initial working
directory |
| integer |
integer type: integer number |
| Lambda |
real function: return wavelength for
target |
| LastHKL |
procedure: set last reflection |
| lc |
integer function: count lines in file |
| list |
procedure: list diagnostics |
| listfiles |
procedure: list currently open files |
| ln |
real function: natural logarithm |
| LoadDefault |
procedure: restore default crystal |
| LoadPlot |
procedure: load a plot from disk |
| log |
real function: base 10 logarithm |
| LorentzFactor |
real function: return value of Lorentz
correction |
| Lorentzian |
real function: return value of
Lorentzian |
| maxint |
integer constant: largest allowed
integer |
| md |
procedure: make directory |
| minint |
integer constant: smallest allowed
integer |
| Modulus |
real function: length in Angstroms of
vector in real space |
| move |
procedure: move file |
| Multiplicity |
integer function: return multiplicity |
| NAsymmUnit |
integer function: return number of
atoms in asymmetric unit |
| NBonds |
integer function: number of bonds at
given asymmetric unit site |
| NCentringTranslations |
integer function: return number of
centring translations |
| new |
procedure: standard pascal dynamic
memory allocation |
| NextHKL |
boolean function: return next
reflection |
| NGeneralPositions |
integer function: return number of
general positions |
| NGenerators |
integer function: return number of
generators |
| NReflections |
integer function: number of
reflections in list |
| NUnitCell |
integer function: return number of
atoms in unit cell |
| odd |
boolean function: odd integer test |
| OperatortoString |
string function: translate operator
r,t to position string |
| ord |
integer function: ordinal value |
| OrthogonaltoFractional |
procedure: convert orthogonal to
fractional coordinates |
| pause |
procedure: pause interpreter |
| PearsonVII |
real function: return value of
PearsonVII |
| PlotPowder |
procedure: plot powder pattern |
| PolarisationFactor |
real function: return value of
polarisation correction |
| PowderData |
procedure: get powder plot x-y data |
| PowderReflections |
procedure: get powder reflection list |
| power |
real function: real power function |
| pred |
general function: integer decrement |
| PreviousHKL |
boolean function: return previous
reflection |
| PseudoVoigt |
real function: return value of
PseudoVoigt |
| quit |
procedure: quit session |
| random |
real function: real random |
| RCellVolume |
real function: return reciprocal cell
volume |
| rd |
procedure: remove directory |
| RDistance |
real function: distance in inverse
Angstroms between two points in reciprocal space |
| read |
procedure: standard pascal read
procedure |
| ReadCif |
procedure: read a CIF |
| readln |
procedure: standard pascal read a line
procedure |
| ReadShelxl |
procedure: read a Shelxl file |
| real |
real type: real number |
| reference |
procedure: language reference manual |
| ReflectionAllowed |
boolean function: reflection is
allowed |
| RelabelAtom |
procedure: change atom label |
| reset |
procedure: open ASCII file for reading |
| restart |
procedure: restart interpreter |
| rewrite |
procedure: open ASCII file for writing |
| RModulus |
real function: length in inverse
Angstroms of vector in reciprocal space |
| round |
integer function: round real number |
| SaveDefault |
procedure: save present crystal as
default |
| SavePlot |
procedure: save a plot to disk |
| SavePowder |
procedure: save powder pattern to file |
| SavePowderReflections |
procedure: save powder reflections to
file |
| SaveReflections |
procedure: save reflections to file |
| ScalePlot |
procedure: scale y values in Graph
plot |
| SetAnomalous |
procedure: set anomalous correction
factor for atom |
| SetBondRadius |
procedure: set bonding radius for atom |
| SetBondTolerance |
procedure: set bonding tolerance |
| SetBondType |
procedure: set bonding type for atom |
| SetCell |
procedure: set cell lengths and angles |
| SetCoords |
procedure: set x,y,z for atom |
| SetCrystalPlotCells |
procedure: set the Crystal Plot cell
replication |
| SetCrystalPlotInteractive |
procedure: set interactive mode for a
Crystal Plot window |
| SetCrystalPlotProjection |
procedure: set the Crystal Plot
projection |
| SetCrystalPlotView |
procedure: set the Crystal Plot view |
| SetDispersion |
procedure: set use of dispersion
correction |
| SetDisplayColour |
procedure: set display colour for atom |
| SetDisplayRadius |
procedure: set display radius for atom |
| SetDRange |
procedure: set d range used in
reflection list |
| setenv |
procedure: set environment variable |
| SetGraphXRange |
procedure: set the x range of a Graph |
| SetGraphYRange |
procedure: set the y range of a Graph |
| SetHKLRange |
procedure: set hkl range used in
reflection list |
| SetIncludeReflections |
procedure: set types of reflections in
list |
| SetLambda |
procedure: set the current wavelength |
| SetLatticeType |
procedure: set lattice centring |
| SetOccupancy |
procedure: set occupancy for atom |
| SetOrigin |
procedure: set space group origin |
| SetPlot |
procedure: plot x-y data |
| SetPlotColour |
procedure: set the plot colour |
| SetPlotStyle |
procedure: set the plot style |
| SetPowderKa2 |
procedure: set details of k alpha 2
for powder simulation |
| SetPowderRange |
procedure: set range and step for
powder simulation |
| SetPowderScale |
procedure: set scale factor for powder
simulation |
| SetPowderShape |
procedure: set shape function for
powder simulation |
| SetPowderUVW |
procedure: set u,v and w for powder
simulation |
| setprompt |
procedure: set prompt string |
| SetRadiation |
procedure: set the radiation type |
| setrandomseed |
procedure: set the random seed |
| setrandomsequence |
procedure: set the sequence for the
current random seed |
| setrandomtype |
procedure: set random type |
| SetRCell |
procedure: set reciprocal cell lengths
and angles |
| SetRelPlotInteractive |
procedure: set interactive mode for a
RelPlot window |
| SetRelPlotLayer |
procedure: set the RelPlot layer |
| SetRelPlotMode |
procedure: set RelPlot display mode |
| SetRelPlotProjection |
procedure: set the RelPlot projection |
| SetRelPlotView |
procedure: set the RelPlot view |
| SetSFactor |
procedure: set coeffs for X-ray
scattering factor for atom |
| SetSLength |
procedure: set neutron scattering
length for atom |
| SetSpaceGroup |
procedure: set space group |
| SetTitle |
procedure: set the crystal title |
| SetTwoThetaRange |
procedure: set 2-theta range used in
reflection list |
| SetType |
procedure: set species for atom |
| SetUaniso |
procedure: set anisotropic
displacement parameter for atom |
| SetUiso |
procedure: set isotropic displacement
parameter for atom |
| ShelxlAddQAtom |
procedure: Add an extra atom from a
Shelxl file |
| ShiftPlotX |
procedure: shift x values in Graph
plot |
| ShiftPlotY |
procedure: shift y values in Graph
plot |
| showconsole |
procedure: display the console |
| sin |
real function: trig sine |
| sleep |
procedure: sleep for a given
time(secs) |
| sqr |
general function: square the argument |
| sqrt |
real function: square root |
| string |
string type: character string |
| string2chars |
procedure: convert string into array
of chars |
| StringtoOperator |
procedure: translate position string
to operator r,t |
| StructureFactor |
procedure: get real and imaginary
parts of structure factor |
| succ |
general function: integer increment |
| Synchronise |
procedure: synchronise rotations |
| tan |
real function: real tangent value |
| tile |
procedure: tile the windows |
| time |
string function: return current time |
| tmpnam |
string function: generate temporary
filename |
| true |
boolean constant: logical true |
| trunc |
integer function: truncate real number |
| tutorial |
procedure: crystallographica tutorial |
| TwoTheta |
real function: return two theta |
| TwoThetatoD |
real function: convert two theta to
d-spacing |
| UpdateShelxl |
procedure: update a Shelxl file |
| UVWWidth |
real function: return peak width for
2theta,u,v,w |
| ValidOperator |
boolean function: is operator r,t
crystallographically valid? |
| write |
procedure: standard pascal write
procedure |
| WriteAllAtoms |
procedure: display atoms in complete
unit cell |
| WriteAllBonds |
procedure: display bond info for all
atoms |
| WriteAtom |
procedure: display info on one atom |
| WriteAtoms |
procedure: display atoms in asymmetric
unit |
| WriteBijvoet |
procedure: display list of Bijvoet
pairs |
| WriteBonds |
procedure: display bond info for atom |
| WriteCell |
procedure: display cell dimensions |
| WriteCrystal |
procedure: display summary of crystal |
| WriteElementInfo |
procedure: display info on element |
| WriteEquivPositions |
procedure: display list of equivalent
positions |
| WriteEquivReflections |
procedure: display equivalent
reflections |
| writeln |
procedure: standard pascal write a
line procedure |
| WriteOperator |
procedure: display operator |
| WritePowder |
procedure: display info on powder
simulation |
| WritePowderReflections |
procedure: display peaks in powder
simulation |
| WriteRadiation |
procedure: display radiation info |
| WriteReflection |
procedure: display info on one
reflection |
| WriteReflections |
procedure: display reflections |
| WriteSpaceGroupInfo |
procedure: display info on space group |
| WriteSpeciesInfo |
procedure: display info on species |
| WriteSymmetry |
procedure: display symmetry info |
| WriteVRCrystal |
procedure: Write out the current VR
Crystal options |
| yesno |
boolean function: read yes/no input |