Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / nbnxn_kernel_file_generator / make_verlet_simd_kernel_files.py

diff --git a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_file_generator/make_verlet_simd_kernel_files.py b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_file_generator/make_verlet_simd_kernel_files.py
index 68d90850791f29f51dcff408799a88983bfef131..76a1c5d4abca266f206492a177ad11b35131318c 100755 (executable)
--- a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_file_generator/make_verlet_simd_kernel_files.py
+++ b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_file_generator/make_verlet_simd_kernel_files.py
@@ -107,11 +107,12 @@ ElectrostaticsDict['ElecEwTwinCut'] = { 'define' : '#define CALC_COUL_EWALD\n#de
  
 # The dict order must match the order of a C enumeration.
 VdwTreatmentDict = collections.OrderedDict()
-VdwTreatmentDict['VdwLJCombGeom'] = { 'define' : '#define LJ_COMB_GEOM' }
-VdwTreatmentDict['VdwLJCombLB'] = { 'define' : '#define LJ_COMB_LB' }
-VdwTreatmentDict['VdwLJ'] = { 'define' : '/* Use no LJ combination rule */' }
-VdwTreatmentDict['VdwLJFSw'] = { 'define' : '/* Use no LJ combination rule */\n#define LJ_FORCE_SWITCH' }
-VdwTreatmentDict['VdwLJPSw'] = { 'define' : '/* Use no LJ combination rule */\n#define LJ_POT_SWITCH' }
+VdwTreatmentDict['VdwLJCombGeom'] = { 'define' : '#define LJ_CUT\n#define LJ_COMB_GEOM' }
+VdwTreatmentDict['VdwLJCombLB'] = { 'define' : '#define LJ_CUT\n#define LJ_COMB_LB' }
+VdwTreatmentDict['VdwLJ'] = { 'define' : '#define LJ_CUT\n/* Use full LJ combination matrix */' }
+VdwTreatmentDict['VdwLJFSw'] = { 'define' : '#define LJ_FORCE_SWITCH\n/* Use full LJ combination matrix */' }
+VdwTreatmentDict['VdwLJPSw'] = { 'define' : '#define LJ_POT_SWITCH\n/* Use full LJ combination matrix */' }
+VdwTreatmentDict['VdwLJEwCombGeom'] = { 'define' : '#define LJ_CUT\n#define LJ_EWALD_GEOM\n/* Use full LJ combination matrix + geometric rule for the grid correction */' }
 
 # This is OK as an unordered dict
 EnergiesComputationDict = {