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Christph's MOL_CUT fix and updated testsuite

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1 parent c4da8be commit 13e056fb38483f547bb4f0ad30885fcc161d91ab @arnolda arnolda committed Mar 20, 2012
@@ -674,6 +674,14 @@ static void recalc_maximal_cutoff_nonbonded()
max_cut_current = data->REACTION_range;
#endif
+#ifdef MOL_CUT
+ if (data->mol_cut_type != 0) {
+ if (max_cut_current < data->mol_cut_cutoff)
+ max_cut_current = data->mol_cut_cutoff;
+ max_cut_current += 2.0* max_cut_bonded;
+ }
+#endif
+
IA_parameters *data_sym = get_ia_param(j, i);
/* no interaction ever touched it, at least no real
@@ -685,10 +693,6 @@ static void recalc_maximal_cutoff_nonbonded()
if (max_cut_global > max_cut_current)
max_cut_current = max_cut_global;
-#if defined(MOL_CUT) && !defined(ONE_PROC_ADRESS)
- max_cut_current += 2.0* max_cut_bonded;
-#endif
-
data_sym->max_cut =
data->max_cut = max_cut_current;
@@ -21,8 +21,7 @@
source "tests_common.tcl"
require_feature "LENNARD_JONES"
-# MOL_CUT increases the short ranged radius so much that this test's box is too small
-require_feature "MOL_CUT" off
+require_feature "ADRESS" off
puts "----------------------------------------------"
puts "- Testcase analysis.tcl running on [format %02d [setmd n_nodes]] nodes: -"
@@ -24,6 +24,7 @@
source "tests_common.tcl"
require_feature "COLLISION_DETECTION"
+require_feature "ADRESS" off
require_max_nodes_per_side {1 1 1}
puts "---------------------------------------------------------------"
@@ -0,0 +1,49 @@
+/* same as maxset, but replacing the mutually exclusive features */
+/* VIRTUAL_SITES_RELATIVE and _COM */
+
+#define PARTIAL_PERIODIC
+#define ELECTROSTATICS
+#define DIPOLES
+#define EXTERNAL_FORCES
+#define CONSTRAINTS
+#define MASS
+#define EXCLUSIONS
+#define COMFORCE
+#define COMFIXED
+#define MOLFORCES
+#define MODES
+#define BOND_VIRTUAL
+#define COLLISION_DETECTION
+#define LANGEVIN_PER_PARTICLE
+#define REACTIONS
+#define VIRTUAL_SITES_COM
+#define MOL_CUT
+
+#define NEMD
+#define NPT
+
+#define LB
+#define LB_BOUNDARIES
+#define LB_ELECTROHYDRODYNAMICS
+
+#define TABULATED
+#define LENNARD_JONES
+#define LENNARD_JONES_GENERIC
+#define LJCOS
+#define LJCOS2
+#define HAT
+#define LJ_ANGLE
+#define SMOOTH_STEP
+#define HERTZIAN
+#define BMHTF_NACL
+#define MORSE
+#define BUCKINGHAM
+#define SOFT_SPHERE
+#define INTER_RF
+#define OVERLAPPED
+
+#define BOND_ANGLE_COSINE
+#define BOND_ANGLEDIST
+#define BOND_ANGLEDIST_HARMONIC
+#define BOND_ENDANGLEDIST
+#define BOND_ENDANGLEDIST_HARMONIC
View
@@ -25,11 +25,6 @@ require_feature "ELECTROSTATICS"
require_feature "PARTIAL_PERIODIC"
require_max_nodes_per_side 2
-if { [setmd n_nodes] != 1} {
- # MOL_CUT increases the short ranged radius so much that this test's box is too small
- require_feature "MOL_CUT" off
-}
-
puts "----------------------------------------"
puts "- Testcase dh.tcl running on [format %02d [setmd n_nodes]] nodes: -"
puts "----------------------------------------"
@@ -21,8 +21,7 @@
source "tests_common.tcl"
require_feature "LENNARD_JONES"
-# MOL_CUT increases the short ranged radius so much that this test's box is too small
-require_feature "MOL_CUT" off
+require_feature "ADRESS" off
puts "----------------------------------------"
puts "- Testcase intpbc.tcl running on [format %02d [setmd n_nodes]] nodes: -"
@@ -145,4 +144,4 @@ if { [catch {
error_exit $res
}
-exit 0
+exit 0
@@ -22,8 +22,7 @@ source "tests_common.tcl"
require_feature "PARTIAL_PERIODIC"
require_feature "LENNARD_JONES"
-# MOL_CUT increases the short ranged radius so much that this test's box is too small
-require_feature "MOL_CUT" off
+require_feature "ADRESS" off
puts "----------------------------------------"
puts "- Testcase intppbc.tcl running on [format %02d [setmd n_nodes]] nodes: -"
@@ -26,10 +26,6 @@ if { [setmd n_nodes] >= 5 } {
puts "Testcase layered.tcl does not run on more than 5 nodes -- too many cells"
ignore_exit
}
-if { [setmd n_nodes] > 1} {
- # MOL_CUT increases the short ranged radius so much that this test's box is too small
- require_feature "MOL_CUT" off
-}
puts "----------------------------------------"
puts "- Testcase layered.tcl running on [format %02d [setmd n_nodes]] nodes: -"
View
@@ -30,6 +30,7 @@ source "tests_common.tcl"
require_feature "LB"
require_feature "LENNARD_JONES"
+require_feature "ADRESS" off
puts "----------------------------------------"
puts "- Testcase lb.tcl running on [format %02d [setmd n_nodes]] nodes -"
@@ -30,6 +30,7 @@ source "tests_common.tcl"
require_feature "LB_GPU"
require_feature "LENNARD_JONES"
+require_feature "ADRESS" off
puts "----------------------------------------"
puts "- Testcase lbgpu.tcl running on [format %02d [setmd n_nodes]] nodes -"
View
@@ -21,6 +21,7 @@ source "tests_common.tcl"
require_feature "NPT"
require_feature "LENNARD_JONES"
+require_feature "ADRESS" off
puts "----------------------------------------"
puts "- Testcase npt.tcl running on [format %02d [setmd n_nodes]] nodes: -"
@@ -22,10 +22,6 @@ source "tests_common.tcl"
require_feature "ADRESS" off
require_feature "LENNARD_JONES"
-if {[setmd n_nodes] > 1} {
- require_feature "MOL_CUT" off
-}
-
puts "----------------------------------------"
puts "- Testcase nsquare.tcl running on [format %02d [setmd n_nodes]] nodes: -"
puts "----------------------------------------"
@@ -29,7 +29,7 @@ require_feature "ELECTROSTATICS"
require_feature "FFTW"
require_feature "BOND_ANGLE_COSINE"
require_feature "EXTERNAL_FORCES"
-require_feature "MOL_CUT" off
+require_feature "ADRESS" off
puts "----------------------------------------------"
puts "- Testcase nve_pe.tcl running on [format %02d [setmd n_nodes]] nodes: -"
View
@@ -24,7 +24,7 @@ source "tests_common.tcl"
require_feature "LENNARD_JONES"
require_feature "ELECTROSTATICS"
require_feature "FFTW"
-require_feature "MOL_CUT" off
+require_feature "ADRESS" off
puts "---------------------------------------------------------------"
puts "- Testcase p3m.tcl running on [format %02d [setmd n_nodes]] nodes"
@@ -23,7 +23,7 @@ source "tests_common.tcl"
require_feature "ELECTROSTATICS"
require_feature "FFTW"
-require_feature "MOL_CUT" off
+require_feature "ADRESS" off
puts "---------------------------------------------------------------"
puts "- Testcase p3m_wall.tcl running on [format %02d [setmd n_nodes]] nodes:"

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