Move nbnxn files to nbnxm directory

[alexxy/gromacs.git] / src / gromacs / nbnxm / pairlist.h

diff --git a/src/gromacs/mdlib/nbnxn_pairlist.h b/src/gromacs/nbnxm/pairlist.h
similarity index 98%
rename from src/gromacs/mdlib/nbnxn_pairlist.h
rename to src/gromacs/nbnxm/pairlist.h
index d4dc4851525d17dc5fb95ac79b19f2a4b48b95f0..74bf78fc8fd71bc6483d49c025ccccd31277e7a9 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_pairlist.h
+++ b/src/gromacs/nbnxm/pairlist.h
@@ -33,8 +33,8 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 
-#ifndef _nbnxn_pairlist_h
-#define _nbnxn_pairlist_h
+#ifndef GMX_NBNXM_PAIRLIST_H
+#define GMX_NBNXM_PAIRLIST_H
 
 #include "config.h"
 
@@ -42,13 +42,16 @@
 
 #include "gromacs/gpu_utils/hostallocator.h"
 #include "gromacs/math/vectypes.h"
-#include "gromacs/mdlib/nbnxn_consts.h"
 #include "gromacs/mdtypes/nblist.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/bitmask.h"
 #include "gromacs/utility/defaultinitializationallocator.h"
 #include "gromacs/utility/real.h"
 
+// This file with constants is separate from this file to be able
+// to include it during OpenCL jitting without including config.h
+#include "gromacs/nbnxm/constants.h"
+
 struct NbnxnPairlistCpuWork;
 struct NbnxnPairlistGpuWork;
 struct tMPI_Atomic;
@@ -105,6 +108,7 @@ static constexpr int c_gpuNumClusterPerCellY = 2;
 static constexpr int c_gpuNumClusterPerCellX = 2;
 static constexpr int c_gpuNumClusterPerCell  = c_gpuNumClusterPerCellZ*c_gpuNumClusterPerCellY*c_gpuNumClusterPerCellX;
 
+
 /* In CUDA the number of threads in a warp is 32 and we have cluster pairs
  * of 8*8=64 atoms, so it's convenient to store data for cluster pair halves.
  */
@@ -286,7 +290,8 @@ struct NbnxnPairlistGpu
     gmx_cache_protect_t            cp1;
 };
 
-typedef struct {
+struct nbnxn_pairlist_set_t
+{
     int                nnbl;                  /* number of lists */
     NbnxnPairlistCpu **nbl;                   /* lists for CPU */
     NbnxnPairlistCpu **nbl_work;              /* work space for rebalancing lists */
@@ -299,7 +304,7 @@ typedef struct {
     int                natpair_q;             /* Total number of atom pairs for Q kernel    */
     t_nblist         **nbl_fep;               /* List of free-energy atom pair interactions */
     int64_t            outerListCreationStep; /* Step at which the outer list was created */
-} nbnxn_pairlist_set_t;
+};
 
 enum {
     nbatXYZ, nbatXYZQ, nbatX4, nbatX8