Fix mdrun-only build

[alexxy/gromacs.git] / src / gromacs / mdlib / calc_verletbuf.h

diff --git a/src/gromacs/mdlib/calc_verletbuf.h b/src/gromacs/mdlib/calc_verletbuf.h
new file mode 100644 (file)
index 0000000..edce6db
--- /dev/null
+++ b/src/gromacs/mdlib/calc_verletbuf.h
@@ -0,0 +1,91 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2012,2013,2014,2015, 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+#ifndef GMX_MDLIB_CALC_VERLETBUF_H
+#define GMX_MDLIB_CALC_VERLETBUF_H
+
+#include "gromacs/legacyheaders/typedefs.h"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+typedef struct
+{
+    int  cluster_size_i;  /* Cluster pair-list i-cluster size atom count */
+    int  cluster_size_j;  /* Cluster pair-list j-cluster size atom count */
+} verletbuf_list_setup_t;
+
+
+/* Add a 5% and 10% rlist buffer for simulations without dynamics (EM, NM, ...)
+ * and NVE simulations with zero initial temperature, respectively.
+ * 10% should be enough for any NVE simulation with PME and nstlist=10,
+ * for other settings it might not be enough, but then it's difficult
+ * to come up with any reasonable (not crazily expensive) value
+ * and grompp will notify the user when using the 10% buffer.
+ */
+static const real verlet_buffer_ratio_nodynamics = 0.05;
+static const real verlet_buffer_ratio_NVE_T0     = 0.10;
+
+
+/* Sets the pair-list setup assumed for the current Gromacs configuration.
+ * The setup with smallest cluster sizes is return, such that the Verlet
+ * buffer size estimated with this setup will be conservative.
+ */
+void verletbuf_get_list_setup(gmx_bool                bGPU,
+                              verletbuf_list_setup_t *list_setup);
+
+
+/* Calculate the non-bonded pair-list buffer size for the Verlet list
+ * based on the particle masses, temperature, LJ types, charges
+ * and constraints as well as the non-bonded force behavior at the cut-off.
+ * If reference_temperature < 0, the maximum coupling temperature will be used.
+ * The target is a maximum energy drift of ir->verletbuf_tol.
+ * Returns the number of non-linear virtual sites. For these it's difficult
+ * to determine their contribution to the drift exaclty, so we approximate.
+ * Returns the pair-list cut-off.
+ */
+void calc_verlet_buffer_size(const gmx_mtop_t *mtop, real boxvol,
+                             const t_inputrec *ir,
+                             real reference_temperature,
+                             const verletbuf_list_setup_t *list_setup,
+                             int *n_nonlin_vsite,
+                             real *rlist);
+
+#ifdef __cplusplus
+}
+#endif
+
+#endif