{
//! Constructor initializes datastructure.
VsiteBondParameter(int ftype, const InteractionOfType& vsiteInteraction) :
- ftype_(ftype),
- vsiteInteraction_(vsiteInteraction)
+ ftype_(ftype), vsiteInteraction_(vsiteInteraction)
{
}
//! Function type for virtual site.
* i.e. if atom k and l are dummy masses (MNH* or MCH3*) */
bXH3 = ((gmx::equalCaseInsensitive(get_atomtype_name_AB(&at->atom[vsite->ak()], atypes), "MNH", 3))
&& (gmx::equalCaseInsensitive(
- get_atomtype_name_AB(&at->atom[vsite->al()], atypes), "MNH", 3)))
+ get_atomtype_name_AB(&at->atom[vsite->al()], atypes), "MNH", 3)))
|| ((gmx::equalCaseInsensitive(
get_atomtype_name_AB(&at->atom[vsite->ak()], atypes), "MCH3", 4))
&& (gmx::equalCaseInsensitive(
- get_atomtype_name_AB(&at->atom[vsite->al()], atypes), "MCH3", 4)));
+ get_atomtype_name_AB(&at->atom[vsite->al()], atypes), "MCH3", 4)));
bjk = get_bond_length(bonds, vsite->aj(), vsite->ak());
bjl = get_bond_length(bonds, vsite->aj(), vsite->al());
* i.e. if atom k and l are dummy masses (MNH* or MCH3*) */
bXH3 = ((gmx::equalCaseInsensitive(get_atomtype_name_AB(&at->atom[vsite->ak()], atypes), "MNH", 3))
&& (gmx::equalCaseInsensitive(
- get_atomtype_name_AB(&at->atom[vsite->al()], atypes), "MNH", 3)))
+ get_atomtype_name_AB(&at->atom[vsite->al()], atypes), "MNH", 3)))
|| ((gmx::equalCaseInsensitive(
get_atomtype_name_AB(&at->atom[vsite->ak()], atypes), "MCH3", 4))
&& (gmx::equalCaseInsensitive(
- get_atomtype_name_AB(&at->atom[vsite->al()], atypes), "MCH3", 4)));
+ get_atomtype_name_AB(&at->atom[vsite->al()], atypes), "MCH3", 4)));
/* check if construction parity must be swapped */
bSwapParity = (vsite->c1() == -1);
public:
//! Only construct with all information in place or nothing
VsiteAtomMapping(int functionType, int interactionIndex) :
- functionType_(functionType),
- interactionIndex_(interactionIndex)
+ functionType_(functionType), interactionIndex_(interactionIndex)
{
}
VsiteAtomMapping() : functionType_(-1), interactionIndex_(-1) {}