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Prepare for the change of the NAMD reduction interface #732

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Prepare for the change of the NAMD reduction interface #732

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7 changes: 4 additions & 3 deletions namd/src/colvarproxy_namd.C
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Original file line number Diff line number Diff line change
Expand Up @@ -25,6 +25,7 @@
#include "NamdState.h"
#include "Controller.h"
#include "PatchData.h"
#include "ConfigList.h"

#ifdef NAMD_TCL
#include <tcl.h>
Expand Down Expand Up @@ -138,7 +139,7 @@ colvarproxy_namd::colvarproxy_namd()

reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC);

#ifdef NODEGROUP_FORCE_REGISTER
#if defined(NODEGROUP_FORCE_REGISTER) && ( NAMD_VERSION_NUMBER < 34471682L )
CProxy_PatchData cpdata(CkpvAccess(BOCclass_group).patchData);
PatchData *patchData = cpdata.ckLocalBranch();
nodeReduction = patchData->reduction;
Expand Down Expand Up @@ -588,7 +589,7 @@ void colvarproxy_namd::calculate()
#endif

// send MISC energy
#ifdef NODEGROUP_FORCE_REGISTER
#if defined(NODEGROUP_FORCE_REGISTER) && ( NAMD_VERSION_NUMBER < 34471682L )
if(!simparams->CUDASOAintegrate) {
reduction->submit();
}
Expand Down Expand Up @@ -652,7 +653,7 @@ int colvarproxy_namd::run_colvar_gradient_callback(

void colvarproxy_namd::add_energy(cvm::real energy)
{
#ifdef NODEGROUP_FORCE_REGISTER
#if defined(NODEGROUP_FORCE_REGISTER) && ( NAMD_VERSION_NUMBER < 34471682L )
if (simparams->CUDASOAintegrate) {
nodeReduction->item(REDUCTION_MISC_ENERGY) += energy;
} else {
Expand Down
4 changes: 2 additions & 2 deletions namd/src/colvarproxy_namd.h
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@

#ifndef NAMD_VERSION_NUMBER
// Assume 2.14b1 for now until the NAMD macro is merged
#define NAMD_VERSION_NUMBER 34471681
#define NAMD_VERSION_NUMBER 34471681L
#endif

#include "colvarproxy_namd_version.h"
Expand Down Expand Up @@ -54,7 +54,7 @@ class colvarproxy_namd : public colvarproxy, public GlobalMaster {

/// Used to submit restraint energy as MISC
SubmitReduction *reduction;
#ifdef NODEGROUP_FORCE_REGISTER
#if defined(NODEGROUP_FORCE_REGISTER) && ( NAMD_VERSION_NUMBER < 34471682L )
NodeReduction *nodeReduction;
#endif

Expand Down