merge fixes

benchmarks/opencl/cutcp/cutoff.h

@@ -0,0 +1,72 @@
+/***************************************************************************
+ *cr
+ *cr            (C) Copyright 2008-2010 The Board of Trustees of the
+ *cr                        University of Illinois
+ *cr                         All Rights Reserved
+ *cr
+ ***************************************************************************/
+
+#ifndef CUTOFF_H
+#define CUTOFF_H
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+#define SHIFTED
+
+  /* A structure to record how points in 3D space map to array
+     elements.  Array element (z, y, x)
+     where 0 <= x < nx, 0 <= y < ny, 0 <= z < nz
+     maps to coordinate (xlo, ylo, zlo) + h * (x, y, z).
+  */
+  typedef struct LatticeDim_t {
+    /* Number of lattice points in x, y, z dimensions */
+    int nx, ny, nz;
+
+    /* Lowest corner of lattice */
+    Vec3 lo;
+
+    /* Lattice spacing */
+    float h;
+  } LatticeDim;
+
+  /* An electric potential field sampled on a regular grid.  The
+     lattice size and grid point positions are specified by 'dim'.
+  */
+  typedef struct Lattice_t {
+    LatticeDim dim;
+    float *lattice;
+  } Lattice;
+
+  LatticeDim lattice_from_bounding_box(Vec3 lo, Vec3 hi, float h);
+
+  Lattice *create_lattice(LatticeDim dim);
+  void destroy_lattice(Lattice *);
+
+  int gpu_compute_cutoff_potential_lattice(
+      struct pb_TimerSet *timers,
+      Lattice *lattice,
+      float cutoff,                      /* cutoff distance */
+      Atoms *atom,                       /* array of atoms */
+      int verbose,                        /* print info/debug messages */
+      struct pb_Parameters *parameters
+    );
+
+  int cpu_compute_cutoff_potential_lattice(
+      Lattice *lattice,                  /* the lattice */
+      float cutoff,                      /* cutoff distance */
+      Atoms *atoms                       /* array of atoms */
+    );
+
+  int remove_exclusions(
+      Lattice *lattice,                  /* the lattice */
+      float exclcutoff,                  /* exclusion cutoff distance */
+      Atoms *atom                        /* array of atoms */
+    );
+
+#ifdef __cplusplus
+}
+#endif
+
+#endif /* CUTOFF_H */