22/*
33 * PCMSolver, an API for the Polarizable Continuum Model
44 * Copyright (C) 2013 Roberto Di Remigio, Luca Frediani and contributors
5- *
5+ *
66 * This file is part of PCMSolver.
7- *
8- * PCMSolver is free software: you can redistribute it and/or modify
7+ *
8+ * PCMSolver is free software: you can redistribute it and/or modify
99 * it under the terms of the GNU Lesser General Public License as published by
1010 * the Free Software Foundation, either version 3 of the License, or
1111 * (at your option) any later version.
12- *
12+ *
1313 * PCMSolver is distributed in the hope that it will be useful,
1414 * but WITHOUT ANY WARRANTY; without even the implied warranty of
1515 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
1616 * GNU Lesser General Public License for more details.
17- *
17+ *
1818 * You should have received a copy of the GNU Lesser General Public License
1919 * along with PCMSolver. If not, see <http://www.gnu.org/licenses/>.
20- *
20+ *
2121 * For information on the complete list of contributors to the
2222 * PCMSolver API, see: <http://pcmsolver.github.io/pcmsolver-doc>
2323 */
3737
3838#include " Sphere.hpp"
3939#include " Symmetry.hpp"
40+ #include " TimerInterface.hpp"
4041
4142extern " C" void generatecavity_cpp (int * maxts, int * maxsph, int * maxvert,
4243 double * xtscor, double * ytscor, double * ztscor, double * ar,
@@ -97,7 +98,7 @@ void GePolCavity::build(int maxts, int maxsph, int maxvert)
9798 double * ze = zv.data ();
9899
99100 double * rin = radii_scratch.data ();
100- double * mass = new double [molecule_.nAtoms ()];
101+ double * mass = new double [molecule_.nAtoms ()];
101102 for (int i = 0 ; i < molecule_.nAtoms (); ++i) {
102103 mass[i] = molecule_.masses (i);
103104 }
@@ -110,14 +111,14 @@ void GePolCavity::build(int maxts, int maxsph, int maxvert)
110111 int gen3 = molecule_.pointGroup ().generators (2 );
111112
112113 // Go PEDRA, Go!
113- timerON (" GePolCavity::generatecavity_cpp" );
114+ TIMER_ON (" GePolCavity::generatecavity_cpp" );
114115 generatecavity_cpp (&maxts, &maxsph, &maxvert,
115116 xtscor, ytscor, ztscor, ar, xsphcor, ysphcor, zsphcor, rsph,
116117 &nts, &ntsirr, &nSpheres_, &addedSpheres,
117118 xe, ye, ze, rin, mass,
118119 &averageArea, &probeRadius, &minimalRadius,
119120 &nr_gen, &gen1, &gen2, &gen3);
120- timerOFF (" GePolCavity::generatecavity_cpp" );
121+ TIMER_OFF (" GePolCavity::generatecavity_cpp" );
121122
122123 // The "intensive" part of updating the spheres related class data members will be of course
123124 // executed iff addedSpheres != 0
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