/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
// Infinitely small box
matrix boxNone = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
- set_pbc(&pbc, epbcNONE, boxNone);
+ set_pbc(&pbc, PbcType::No, boxNone);
pbcs_["PBCNone"] = pbc;
// Rectangular box
matrix boxXyz = { { 10.0, 0.0, 0.0 }, { 0.0, 20.0, 0.0 }, { 0.0, 0.0, 15.0 } };
- set_pbc(&pbc, epbcXYZ, boxXyz);
+ set_pbc(&pbc, PbcType::Xyz, boxXyz);
pbcs_["PBCXYZ"] = pbc;
//
int j = testData.constraints_.at(3 * c + 2);
RVec xij0, xij1;
real d0, d1;
- if (pbc.ePBC == epbcXYZ)
+ if (pbc.pbcType == PbcType::Xyz)
{
pbc_dx_aiuc(&pbc, testData.x_[i], testData.x_[j], xij0);
pbc_dx_aiuc(&pbc, testData.xPrime_[i], testData.xPrime_[j], xij1);
int i = testData.constraints_.at(3 * c + 1);
int j = testData.constraints_.at(3 * c + 2);
RVec xij0, xij1;
- if (pbc.ePBC == epbcXYZ)
+ if (pbc.pbcType == PbcType::Xyz)
{
pbc_dx_aiuc(&pbc, testData.x_[i], testData.x_[j], xij0);
pbc_dx_aiuc(&pbc, testData.xPrime_[i], testData.xPrime_[j], xij1);