From 7f1fbca66f3b998aeea6675d64b31f41c6820270 Mon Sep 17 00:00:00 2001
From: Eddy Barraud <eddy.barraud@outlook.fr>
Date: Wed, 12 Jun 2024 14:30:54 +0200
Subject: [PATCH] update lal_base_dpd for optional charged

---
 lib/gpu/lal_base_dpd.cpp    | 4 ++--
 lib/gpu/lal_base_dpd.h      | 3 ++-
 lib/gpu/lal_dpd_charged.cpp | 3 ++-
 3 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp
index 0ddd24d21e..dfeaf24ce9 100644
--- a/lib/gpu/lal_base_dpd.cpp
+++ b/lib/gpu/lal_base_dpd.cpp
@@ -57,7 +57,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
                           const double cell_size, const double gpu_split,
                           FILE *_screen, const void *pair_program,
                           const char *k_name, const int onetype,
-                          const int extra_fields) {
+                          const int extra_fields, bool need_charges) {
   screen=_screen;
 
   int gpu_nbor=0;
@@ -73,7 +73,7 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
 
   _threads_per_atom=device->threads_per_atom();
 
-  bool charge = false;
+  bool charge = need_charges;
   bool rot = false;
   bool vel = true;
   _extra_fields = extra_fields;
diff --git a/lib/gpu/lal_base_dpd.h b/lib/gpu/lal_base_dpd.h
index 64ec725d95..658147419d 100644
--- a/lib/gpu/lal_base_dpd.h
+++ b/lib/gpu/lal_base_dpd.h
@@ -53,7 +53,8 @@ class BaseDPD {
                   const int maxspecial, const double cell_size,
                   const double gpu_split, FILE *screen,
                   const void *pair_program, const char *k_name,
-                  const int onetype=0, const int extra_fields=0);
+                  const int onetype=0, const int extra_fields=0,
+                  bool need_charges=false);
 
   /// Estimate the overhead for GPU context changes and CPU driver
   void estimate_gpu_overhead();
diff --git a/lib/gpu/lal_dpd_charged.cpp b/lib/gpu/lal_dpd_charged.cpp
index 8a86ea9cd1..f9c52cba0d 100644
--- a/lib/gpu/lal_dpd_charged.cpp
+++ b/lib/gpu/lal_dpd_charged.cpp
@@ -73,8 +73,9 @@ int DPDChargedT::init(const int ntypes,
   int extra_fields = 4; // round up to accomodate quadruples of numtyp values
                         // q
   int success;
+  bool need_charges = true;
   success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
-                            gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields);
+                            gpu_split,_screen,dpd_charged,"k_dpd_charged",onetype, extra_fields, need_charges);
 
   if (success!=0)
     return success;