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Add "cmap" to property list.
1 parent 3d54be2 commit 0bf7b5f

2 files changed

Lines changed: 8 additions & 7 deletions

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src/sire/morph/_perturbation.py

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Original file line numberDiff line numberDiff line change
@@ -143,6 +143,7 @@ def __init__(self, mol, map=None):
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"atomtype",
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"bond",
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"charge",
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"cmap",
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"coordinates",
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"dihedral",
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"element",

wrapper/Convert/SireOpenMM/openmmmolecule.cpp

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Original file line numberDiff line numberDiff line change
@@ -1,21 +1,21 @@
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#include "openmmmolecule.h"
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#include "SireMol/core.h"
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#include "SireMol/moleditor.h"
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#include "SireMol/atomelements.h"
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#include "SireMol/atomcharges.h"
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#include "SireMol/atomcoords.h"
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#include "SireMol/atomelements.h"
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#include "SireMol/atommasses.h"
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#include "SireMol/atomproperty.hpp"
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#include "SireMol/connectivity.h"
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#include "SireMol/atomvelocities.h"
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#include "SireMol/bondid.h"
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#include "SireMol/bondorder.h"
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#include "SireMol/atomvelocities.h"
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#include "SireMol/connectivity.h"
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#include "SireMol/core.h"
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#include "SireMol/moleditor.h"
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#include "SireMM/amberparams.h"
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#include "SireMM/atomljs.h"
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#include "SireMM/selectorbond.h"
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#include "SireMM/amberparams.h"
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#include "SireMM/twoatomfunctions.h"
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#include "SireMaths/vector.h"
@@ -257,7 +257,7 @@ OpenMMMolecule::OpenMMMolecule(const Molecule &mol,
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// its current coordinates (which should represent the
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// current lambda state)
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QStringList props = {"LJ", "ambertype", "angle", "atomtype",
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"bond", "charge",
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"bond", "charge", "cmap",
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"dihedral", "element", "forcefield",
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"gb_radii", "gb_screening", "improper",
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"intrascale", "mass", "name",

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