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Lines changed: 2189 additions & 1802 deletions

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corelib/src/libs/SireIO/biosimspace.cpp

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -39,9 +39,9 @@
3939
#include "SireMol/connectivity.h"
4040
#include "SireMol/core.h"
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#include "SireMol/mgname.h"
42+
#include "SireMol/moleculeinfodata.h"
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#include "SireMol/moleditor.h"
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#include "SireMol/molidx.h"
44-
#include "SireMol/moleculeinfodata.h"
4545

4646
#include "SireVol/periodicbox.h"
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#include "SireVol/triclinicbox.h"
@@ -1631,7 +1631,7 @@ namespace SireIO
16311631

16321632
Molecule createSodiumIon(const Vector &coords, const QString model, const PropertyMap &map)
16331633
{
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.
16351635
auto _model = model.simplified().replace(" ", "").toUpper();
16361636

16371637
// Create a hash between the allowed model names and their templace files.
@@ -1662,7 +1662,7 @@ namespace SireIO
16621662

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Molecule createChlorineIon(const Vector &coords, const QString model, const PropertyMap &map)
16641664
{
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.
16661666
auto _model = model.simplified().replace(" ", "").toUpper();
16671667

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// Create a hash between the allowed model names and their templace files.
@@ -1734,9 +1734,9 @@ namespace SireIO
17341734

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// Set the new coordinates.
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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();
17401740
}
17411741

17421742
// Update the molecule in the system.

corelib/src/libs/SireIO/gro87.cpp

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1897,7 +1897,8 @@ System Gro87::startSystem(const PropertyMap &map) const
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// resolution is O(1) rather than a linear scan.
18981898
QSet<int> used_resnums;
18991899
int next_unique = 0;
1900-
auto unique_resnum = [&](int resnum) -> ResNum {
1900+
auto unique_resnum = [&](int resnum) -> ResNum
1901+
{
19011902
if (!used_resnums.contains(resnum))
19021903
{
19031904
used_resnums.insert(resnum);

corelib/src/libs/SireIO/grotop.cpp

Lines changed: 3 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -46,11 +46,11 @@
4646

4747
#include "SireMM/atomljs.h"
4848
#include "SireMM/cljnbpairs.h"
49+
#include "SireMM/cmapfunctions.h"
4950
#include "SireMM/fouratomfunctions.h"
5051
#include "SireMM/internalff.h"
5152
#include "SireMM/threeatomfunctions.h"
5253
#include "SireMM/twoatomfunctions.h"
53-
#include "SireMM/cmapfunctions.h"
5454

5555
#include "SireBase/booleanproperty.h"
5656
#include "SireBase/parallel.h"
@@ -2643,7 +2643,8 @@ QStringList GroMolType::settlesLines(bool is_lambda1) const
26432643
// lambda function to check whether a four point water model
26442644
// is OPC water, which is determined by the virtual site charge
26452645
// value being < -1.1
2646-
auto is_opc = [this, is_lambda1]() -> bool {
2646+
auto is_opc = [this, is_lambda1]() -> bool
2647+
{
26472648
if (is_lambda1)
26482649
{
26492650
for (const auto &atm : atms1)

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