|
39 | 39 | #include "SireMol/connectivity.h" |
40 | 40 | #include "SireMol/core.h" |
41 | 41 | #include "SireMol/mgname.h" |
| 42 | +#include "SireMol/moleculeinfodata.h" |
42 | 43 | #include "SireMol/moleditor.h" |
43 | 44 | #include "SireMol/molidx.h" |
44 | | -#include "SireMol/moleculeinfodata.h" |
45 | 45 |
|
46 | 46 | #include "SireVol/periodicbox.h" |
47 | 47 | #include "SireVol/triclinicbox.h" |
@@ -1631,7 +1631,7 @@ namespace SireIO |
1631 | 1631 |
|
1632 | 1632 | Molecule createSodiumIon(const Vector &coords, const QString model, const PropertyMap &map) |
1633 | 1633 | { |
1634 | | - // Strip all whitespace from the model name and convert to upper case. |
| 1634 | + // Strip all whitespace from the model name and convert to upper case. |
1635 | 1635 | auto _model = model.simplified().replace(" ", "").toUpper(); |
1636 | 1636 |
|
1637 | 1637 | // Create a hash between the allowed model names and their templace files. |
@@ -1662,7 +1662,7 @@ namespace SireIO |
1662 | 1662 |
|
1663 | 1663 | Molecule createChlorineIon(const Vector &coords, const QString model, const PropertyMap &map) |
1664 | 1664 | { |
1665 | | - // Strip all whitespace from the model name and convert to upper case. |
| 1665 | + // Strip all whitespace from the model name and convert to upper case. |
1666 | 1666 | auto _model = model.simplified().replace(" ", "").toUpper(); |
1667 | 1667 |
|
1668 | 1668 | // Create a hash between the allowed model names and their templace files. |
@@ -1734,9 +1734,9 @@ namespace SireIO |
1734 | 1734 |
|
1735 | 1735 | // Set the new coordinates. |
1736 | 1736 | molecule = molecule.edit() |
1737 | | - .atom(AtomIdx(j)) |
1738 | | - .setProperty(coord_prop, coord) |
1739 | | - .molecule(); |
| 1737 | + .atom(AtomIdx(j)) |
| 1738 | + .setProperty(coord_prop, coord) |
| 1739 | + .molecule(); |
1740 | 1740 | } |
1741 | 1741 |
|
1742 | 1742 | // Update the molecule in the system. |
|
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