Dear All

I wanted to build a crystal from the coordinate and lattice information provided by litterature, I tried to use the following script

# Begin user editable settings

my \$studyTable = \$Documents{"11t.std"};          # Name of the study table

my \$coordinateType = "Fractional";          # Fractional or Cartesian coordinates

my \$doc = Documents->New("11t.xsd");          # Name of the output document

# End user editable settings

#########################################################################

# Build the lattice

buildMyLattice(\$studyTable->Sheets("Lattice"), \$doc);

# Add the atoms

addTheAtoms(\$studyTable->Sheets("Coordinates"), \$doc, \$coordinateType);

# Do an initial bond calculation

\$doc->CalculateBonds;

###################################################################

# Build the lattice, specifying the space group etc

sub buildMyLattice {

my \$latticeTab = shift;

my \$doc1 = shift;

my \$spaceGroup = \$latticeTab->Cell(0, "SpaceGroup");

Tools->CrystalBuilder->SetSpaceGroup("\$spaceGroup", "");

Tools->CrystalBuilder->SetCellParameters(\$latticeTab->Cell(0, "LengthA"), \$latticeTab->Cell(0, "LengthB"), \$latticeTab->Cell(0, "LengthC"), \$latticeTab->Cell(0, "AngleA"), \$latticeTab->Cell(0, "AngleB"), \$latticeTab->Cell(0, "AngleC"));

Tools->CrystalBuilder->ChangeSettings(Settings(UseSpecialPositions => "Yes", SpecialPositionTolerance => 0.05));

Tools->CrystalBuilder->Build(\$doc1);

}

######################################################################

# Now create the atoms from the study table

sub addTheAtoms {

my \$coordinateTab = shift;

my \$doc1 = shift;

my \$coordinateFramework = shift;

for (my \$row = 0; \$row < \$coordinateTab->RowCount; ++\$row) {

# Grab the elementType

my \$elementType = \$coordinateTab->Cell(\$row,"Atom");

# Grab the x, y , and z coordinates. Use removeBrackts to take the

# value before the brackets - it does not matter if no brackets

# are present in the number

my \$x = removeBrackets(\$coordinateTab->Cell(\$row,"X"));

my \$y = removeBrackets(\$coordinateTab->Cell(\$row,"Y"));

my \$z = removeBrackets(\$coordinateTab->Cell(\$row,"Z"));

# Depending on the coordinate frame, use fractional or cartesian coordinates

if (\$coordinateFramework eq "Fractional") {

my \$atom = \$doc->CreateAtom("\$elementType", \$doc1->FromFractionalPosition(Point(X => \$x, Y => \$y, Z => \$z)), [Name => \$coordinateTab->Cell(\$row, "Name")]);

} elsif (\$coordinateFramework eq "Cartesian") {

my \$atom = \$doc->CreateAtom("\$elementType", Point(X => \$x, Y => \$y, Z => \$z), [Name => \$coordinateTab->Cell(\$row, "Name")]);

} else { print "You have not specified your coordinateType.\nValid values are Fractional or Cartesian.\n";}

\$doc->UpdateViews;

}

}

#######################################################################

# Removes the brackets from the number ie 0.924(2) => 0.924 by creating

# an array where the first value in the array is the number

sub removeBrackets {

my \$tempValue = shift;

my @tempArray = split(/\(/, \$tempValue);

return \$tempArray[0];

}

Then I got the following error:

Type mismatch (writing property "Z", parameter 1) at -e line 92.

Which is :

if (\$coordinateFramework eq "Fractional") {

I used this script to build other crystal strucutre before, it worked. This time I just changed the input and output name, then got an error. Does anyone have idea why this happened?

Thank you!

Regards,

Jingjing