NAMD
Classes | Macros | Typedefs
SimParameters.h File Reference
#include "common.h"
#include "Vector.h"
#include "Lattice.h"
#include "imd.h"
#include "MGridforceParams.h"
#include "GroupRestraintsParam.h"

Go to the source code of this file.

Classes

class  SimParameters
 

Macros

#define NONE   0
 
#define ONETWO   1
 
#define ONETHREE   2
 
#define ONEFOUR   3
 
#define SCALED14   4
 
#define NAIVE   0
 
#define VERLETI   1
 
#define SHARP   0
 
#define XPLOR   1
 
#define C1   2
 
#define C2   3
 
#define LDBAL_NONE   0
 
#define LDBAL_CENTRALIZED   1
 
#define LDBAL_HYBRID   2
 
#define LDBSTRAT_DEFAULT   10
 
#define LDBSTRAT_COMPREHENSIVE   11
 
#define LDBSTRAT_REFINEONLY   12
 
#define LDBSTRAT_OLD   13
 
#define SPLIT_PATCH_POSITION   0
 
#define SPLIT_PATCH_HYDROGEN   1
 
#define RIGID_NONE   0
 
#define RIGID_ALL   1
 
#define RIGID_WATER   2
 
#define GO_MATRIX   1
 
#define GO_SPARSE   2
 
#define GO_LOWMEM   3
 
#define CKLOOP_CTRL_PME_UNGRIDCALC   6
 
#define CKLOOP_CTRL_PME_FORWARDFFT   5
 
#define CKLOOP_CTRL_PME_SENDTRANS   4
 
#define CKLOOP_CTRL_PME_KSPACE   3
 
#define CKLOOP_CTRL_PME_BACKWARDFFT   2
 
#define CKLOOP_CTRL_PME_SENDUNTRANS   1
 
#define NAMD_CRASH_ATOM_TOO_FAST   0x1
 
#define NAMD_CRASH_ALL   NAMD_CRASH_ATOM_TOO_FAST
 
#define NAMD_BONDEDGPU_BONDS   (1 << 0)
 
#define NAMD_BONDEDGPU_ANGLES   (1 << 1)
 
#define NAMD_BONDEDGPU_DIHEDRALS   (1 << 2)
 
#define NAMD_BONDEDGPU_IMPROPERS   (1 << 3)
 
#define NAMD_BONDEDGPU_EXCLS   (1 << 4)
 
#define NAMD_BONDEDGPU_CROSSTERMS   (1 << 5)
 
#define NAMD_BONDEDGPU_THOLES   (1 << 6)
 
#define NAMD_BONDEDGPU_ANISOS   (1 << 7)
 
#define NAMD_BONDEDGPU_ONEFOURENBTHOLES   (1 << 8)
 
#define NAMD_BONDEDGPU_ALL
 

Typedefs

typedef int ExclusionSettings
 
typedef int MTSChoices
 
typedef int GoChoices
 

Macro Definition Documentation

◆ C1

#define C1   2

Definition at line 59 of file SimParameters.h.

Referenced by ComputeNonbondedUtil::select().

◆ C2

#define C2   3

Definition at line 60 of file SimParameters.h.

Referenced by ComputeNonbondedUtil::select().

◆ CKLOOP_CTRL_PME_BACKWARDFFT

#define CKLOOP_CTRL_PME_BACKWARDFFT   2

Definition at line 100 of file SimParameters.h.

Referenced by PmeZPencil::backward_fft(), PmeYPencil::backward_fft(), and PmeXPencil::backward_fft().

◆ CKLOOP_CTRL_PME_FORWARDFFT

#define CKLOOP_CTRL_PME_FORWARDFFT   5

Definition at line 97 of file SimParameters.h.

Referenced by PmeZPencil::forward_fft(), PmeYPencil::forward_fft(), and PmeXPencil::forward_fft().

◆ CKLOOP_CTRL_PME_KSPACE

#define CKLOOP_CTRL_PME_KSPACE   3

Definition at line 99 of file SimParameters.h.

Referenced by ComputePmeMgr::gridCalc2R(), and PmeXPencil::pme_kspace().

◆ CKLOOP_CTRL_PME_SENDTRANS

#define CKLOOP_CTRL_PME_SENDTRANS   4

Definition at line 98 of file SimParameters.h.

Referenced by PmeZPencil::send_trans(), PmeYPencil::send_trans(), and ComputePmeMgr::sendTrans().

◆ CKLOOP_CTRL_PME_SENDUNTRANS

#define CKLOOP_CTRL_PME_SENDUNTRANS   1

Definition at line 101 of file SimParameters.h.

Referenced by PmeZPencil::send_all_ungrid(), PmeYPencil::send_untrans(), PmeXPencil::send_untrans(), ComputePmeMgr::sendUngrid(), and ComputePmeMgr::sendUntrans().

◆ CKLOOP_CTRL_PME_UNGRIDCALC

#define CKLOOP_CTRL_PME_UNGRIDCALC   6

Definition at line 96 of file SimParameters.h.

◆ GO_LOWMEM

#define GO_LOWMEM   3

Definition at line 90 of file SimParameters.h.

◆ GO_MATRIX

#define GO_MATRIX   1

Definition at line 88 of file SimParameters.h.

◆ GO_SPARSE

#define GO_SPARSE   2

Definition at line 89 of file SimParameters.h.

◆ LDBAL_CENTRALIZED

#define LDBAL_CENTRALIZED   1

Definition at line 65 of file SimParameters.h.

Referenced by LdbCoordinator::createLoadBalancer().

◆ LDBAL_HYBRID

#define LDBAL_HYBRID   2

Definition at line 66 of file SimParameters.h.

Referenced by LdbCoordinator::createLoadBalancer().

◆ LDBAL_NONE

#define LDBAL_NONE   0

Definition at line 64 of file SimParameters.h.

Referenced by LdbCoordinator::rebalance().

◆ LDBSTRAT_COMPREHENSIVE

#define LDBSTRAT_COMPREHENSIVE   11

Definition at line 69 of file SimParameters.h.

Referenced by NamdCentLB::Strategy().

◆ LDBSTRAT_DEFAULT

#define LDBSTRAT_DEFAULT   10

Definition at line 68 of file SimParameters.h.

Referenced by NamdCentLB::Strategy().

◆ LDBSTRAT_OLD

#define LDBSTRAT_OLD   13

Definition at line 71 of file SimParameters.h.

Referenced by NamdCentLB::Strategy().

◆ LDBSTRAT_REFINEONLY

#define LDBSTRAT_REFINEONLY   12

Definition at line 70 of file SimParameters.h.

Referenced by NamdCentLB::Strategy().

◆ NAIVE

#define NAIVE   0

Definition at line 52 of file SimParameters.h.

Referenced by Sequencer::integrate().

◆ NAMD_BONDEDGPU_ALL

#define NAMD_BONDEDGPU_ALL
Value:
( \
NAMD_BONDEDGPU_BONDS +\
NAMD_BONDEDGPU_ANGLES +\
NAMD_BONDEDGPU_DIHEDRALS +\
NAMD_BONDEDGPU_IMPROPERS +\
NAMD_BONDEDGPU_EXCLS +\
NAMD_BONDEDGPU_CROSSTERMS +\
NAMD_BONDEDGPU_THOLES +\
NAMD_BONDEDGPU_ANISOS +\
NAMD_BONDEDGPU_ONEFOURENBTHOLES)

Definition at line 128 of file SimParameters.h.

◆ NAMD_BONDEDGPU_ANGLES

#define NAMD_BONDEDGPU_ANGLES   (1 << 1)

Definition at line 120 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_BONDEDGPU_ANISOS

#define NAMD_BONDEDGPU_ANISOS   (1 << 7)

Definition at line 126 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_BONDEDGPU_BONDS

#define NAMD_BONDEDGPU_BONDS   (1 << 0)

Definition at line 119 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_BONDEDGPU_CROSSTERMS

#define NAMD_BONDEDGPU_CROSSTERMS   (1 << 5)

Definition at line 124 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_BONDEDGPU_DIHEDRALS

#define NAMD_BONDEDGPU_DIHEDRALS   (1 << 2)

Definition at line 121 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_BONDEDGPU_EXCLS

#define NAMD_BONDEDGPU_EXCLS   (1 << 4)

Definition at line 123 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_BONDEDGPU_IMPROPERS

#define NAMD_BONDEDGPU_IMPROPERS   (1 << 3)

Definition at line 122 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_BONDEDGPU_ONEFOURENBTHOLES

#define NAMD_BONDEDGPU_ONEFOURENBTHOLES   (1 << 8)

Definition at line 127 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_BONDEDGPU_THOLES

#define NAMD_BONDEDGPU_THOLES   (1 << 6)

Definition at line 125 of file SimParameters.h.

Referenced by ComputeMgr::createComputes(), and LdbCoordinator::initialize().

◆ NAMD_CRASH_ALL

#define NAMD_CRASH_ALL   NAMD_CRASH_ATOM_TOO_FAST

Definition at line 116 of file SimParameters.h.

◆ NAMD_CRASH_ATOM_TOO_FAST

#define NAMD_CRASH_ATOM_TOO_FAST   0x1

Definition at line 112 of file SimParameters.h.

◆ NONE

#define NONE   0

Definition at line 42 of file SimParameters.h.

Referenced by buildExclusions().

◆ ONEFOUR

#define ONEFOUR   3

Definition at line 45 of file SimParameters.h.

Referenced by buildExclusions().

◆ ONETHREE

#define ONETHREE   2

Definition at line 44 of file SimParameters.h.

Referenced by buildExclusions().

◆ ONETWO

#define ONETWO   1

Definition at line 43 of file SimParameters.h.

Referenced by buildExclusions().

◆ RIGID_ALL

#define RIGID_ALL   1

Definition at line 81 of file SimParameters.h.

Referenced by NamdState::configListInit().

◆ RIGID_NONE

#define RIGID_NONE   0

Definition at line 80 of file SimParameters.h.

Referenced by NamdState::configListInit(), WorkDistrib::createAtomLists(), HomePatch::depositMigration(), Sequencer::rattle1(), Sequencer::rattle1_SOA(), HomePatch::recvCheckpointLoad(), HomePatch::recvExchangeMsg(), and HomePatch::revert().

◆ RIGID_WATER

#define RIGID_WATER   2

Definition at line 82 of file SimParameters.h.

◆ SCALED14

#define SCALED14   4

Definition at line 46 of file SimParameters.h.

Referenced by buildExclusions(), and ComputeNonbondedUtil::select().

◆ SHARP

#define SHARP   0

Definition at line 57 of file SimParameters.h.

Referenced by ComputeNonbondedUtil::select().

◆ SPLIT_PATCH_HYDROGEN

#define SPLIT_PATCH_HYDROGEN   1

Definition at line 76 of file SimParameters.h.

◆ SPLIT_PATCH_POSITION

#define SPLIT_PATCH_POSITION   0

Definition at line 75 of file SimParameters.h.

◆ VERLETI

#define VERLETI   1

Definition at line 53 of file SimParameters.h.

◆ XPLOR

#define XPLOR   1

Definition at line 58 of file SimParameters.h.

Referenced by ComputeNonbondedUtil::select().

Typedef Documentation

◆ ExclusionSettings

typedef int ExclusionSettings

Definition at line 29 of file SimParameters.h.

◆ GoChoices

typedef int GoChoices

Definition at line 87 of file SimParameters.h.

◆ MTSChoices

typedef int MTSChoices

Definition at line 50 of file SimParameters.h.

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