ReductionMgr.h File Reference

#include "charm++.h"
#include "main.h"
#include "NamdTypes.h"
#include "BOCgroup.h"
#include "ProcessorPrivate.h"

Go to the source code of this file.

Classes
class	ReductionSetData
class	ReductionSet
class	ReductionMgr
class	SubmitReduction
class	RequireReduction
Defines
#define	VECTOR(A)   A ## _X, A ## _Y, A ## _Z
#define	TENSOR(A)
#define	ADD_VECTOR(R, RL, D, DL)
#define	ADD_VECTOR_OBJECT(R, RL, D)
#define	ADD_TENSOR(R, RL, D, DL)
#define	ADD_TENSOR_OBJECT(R, RL, D)
#define	GET_VECTOR(O, R, A)
#define	GET_TENSOR(O, R, A)
#define	REDUCTION_MAX_CHILDREN   4
Enumerations
enum	ReductionTag {   REDUCTION_ANGLE_ENERGY, REDUCTION_BOND_ENERGY, REDUCTION_DIHEDRAL_ENERGY, REDUCTION_ELECT_ENERGY,   REDUCTION_ELECT_ENERGY_F, REDUCTION_ELECT_ENERGY_TI_1, REDUCTION_ELECT_ENERGY_TI_2, REDUCTION_ELECT_ENERGY_SLOW,   REDUCTION_ELECT_ENERGY_SLOW_F, REDUCTION_ELECT_ENERGY_SLOW_TI_1, REDUCTION_ELECT_ENERGY_SLOW_TI_2, REDUCTION_ELECT_ENERGY_PME_TI_1,   REDUCTION_ELECT_ENERGY_PME_TI_2, REDUCTION_IMPROPER_ENERGY, REDUCTION_CROSSTERM_ENERGY, REDUCTION_HALFSTEP_KINETIC_ENERGY,   REDUCTION_CENTERED_KINETIC_ENERGY, REDUCTION_INT_HALFSTEP_KINETIC_ENERGY, REDUCTION_INT_CENTERED_KINETIC_ENERGY, REDUCTION_DRUDECOM_CENTERED_KINETIC_ENERGY,   REDUCTION_DRUDEBOND_CENTERED_KINETIC_ENERGY, REDUCTION_LJ_ENERGY, REDUCTION_LJ_ENERGY_F, REDUCTION_LJ_ENERGY_F_LEFT,   REDUCTION_LJ_ENERGY_TI_1, REDUCTION_LJ_ENERGY_TI_2, REDUCTION_BC_ENERGY, REDUCTION_SMD_ENERGY,   REDUCTION_MISC_ENERGY, REDUCTION_GRO_LJ_ENERGY, REDUCTION_GRO_GAUSS_ENERGY, REDUCTION_GO_NATIVE_ENERGY,   REDUCTION_GO_NONNATIVE_ENERGY, REDUCTION_VIRIAL_NORMAL, REDUCTION_VIRIAL_NBOND, REDUCTION_VIRIAL_SLOW,   REDUCTION_VIRIAL_AMD_DIHE, REDUCTION_INT_VIRIAL_NORMAL, REDUCTION_INT_VIRIAL_NBOND, REDUCTION_INT_VIRIAL_SLOW,   REDUCTION_EXT_FORCE_NORMAL, REDUCTION_EXT_FORCE_NBOND, REDUCTION_EXT_FORCE_SLOW, REDUCTION_MOMENTUM,   REDUCTION_ANGULAR_MOMENTUM, REDUCTION_HALFSTEP_MOMENTUM, REDUCTION_MOMENTUM_MASS, REDUCTION_MIN_F_DOT_F,   REDUCTION_MIN_F_DOT_V, REDUCTION_MIN_V_DOT_V, REDUCTION_MIN_HUGE_COUNT, REDUCTION_PAIR_VDW_FORCE,   REDUCTION_PAIR_ELECT_FORCE, REDUCTION_ATOM_CHECKSUM, REDUCTION_COMPUTE_CHECKSUM, REDUCTION_BOND_CHECKSUM,   REDUCTION_ANGLE_CHECKSUM, REDUCTION_DIHEDRAL_CHECKSUM, REDUCTION_IMPROPER_CHECKSUM, REDUCTION_THOLE_CHECKSUM,   REDUCTION_ANISO_CHECKSUM, REDUCTION_CROSSTERM_CHECKSUM, REDUCTION_EXCLUSION_CHECKSUM, REDUCTION_MARGIN_VIOLATIONS,   REDUCTION_PAIRLIST_WARNINGS, REDUCTION_STRAY_CHARGE_ERRORS, REDUCTION_MAX_RESERVED }
enum	{   REDUCTIONS_BASIC, REDUCTIONS_PPROF_BONDED, REDUCTIONS_PPROF_NONBONDED, REDUCTIONS_PPROF_INTERNAL,   REDUCTIONS_PPROF_KINETIC, REDUCTIONS_AMD, REDUCTIONS_USER1, REDUCTIONS_USER2,   REDUCTION_MAX_SET_ID }

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Define Documentation

#define ADD_TENSOR (  R, RL, D, DL   )

Value: R->item( RL ## _XX) += D[ DL ## _XX ]; \ R->item( RL ## _XY) += D[ DL ## _XY ]; \ R->item( RL ## _XZ) += D[ DL ## _XZ ]; \ R->item( RL ## _YX) += D[ DL ## _YX ]; \ R->item( RL ## _YY) += D[ DL ## _YY ]; \ R->item( RL ## _YZ) += D[ DL ## _YZ ]; \ R->item( RL ## _ZX) += D[ DL ## _ZX ]; \ R->item( RL ## _ZY) += D[ DL ## _ZY ]; \ R->item( RL ## _ZZ) += D[ DL ## _ZZ ] Definition at line 32 of file ReductionMgr.h. Referenced by TholeElem::submitReductionData(), ComputeNonbondedUtil::submitReductionData(), ExclElem::submitReductionData(), ImproperElem::submitReductionData(), DihedralElem::submitReductionData(), CrosstermElem::submitReductionData(), BondElem::submitReductionData(), AnisoElem::submitReductionData(), and AngleElem::submitReductionData().

#define ADD_TENSOR_OBJECT (  R, RL, D   )

Value: R->item( RL ## _XX) += D.xx; \ R->item( RL ## _XY) += D.xy; \ R->item( RL ## _XZ) += D.xz; \ R->item( RL ## _YX) += D.yx; \ R->item( RL ## _YY) += D.yy; \ R->item( RL ## _YZ) += D.yz; \ R->item( RL ## _ZX) += D.zx; \ R->item( RL ## _ZY) += D.zy; \ R->item( RL ## _ZZ) += D.zz Definition at line 43 of file ReductionMgr.h. Referenced by ComputeStir::doForce(), ComputeRestraints::doForce(), ComputeGridForce::doForce(), ComputeEField::doForce(), ComputeConsTorque::doForce(), ComputeConsForce::doForce(), ComputeNonbondedCUDA::finishWork(), Sequencer::hardWallDrude(), Sequencer::rattle1(), Sequencer::rattle2(), ComputeGlobal::recvResults(), Sequencer::runComputeObjects(), Sequencer::submitHalfstep(), Sequencer::submitMinimizeReductions(), and Sequencer::submitReductions().

#define ADD_VECTOR (  R, RL, D, DL   )

Value: R->item( RL ## _X ) += D[ DL ## _X ]; \ R->item( RL ## _Y ) += D[ DL ## _Y ]; \ R->item( RL ## _Z ) += D[ DL ## _Z ] Definition at line 22 of file ReductionMgr.h. Referenced by ComputeNonbondedUtil::submitReductionData().

#define ADD_VECTOR_OBJECT (  R, RL, D   )

Value: R->item( RL ## _X ) += D.x; \ R->item( RL ## _Y ) += D.y; \ R->item( RL ## _Z ) += D.z Definition at line 27 of file ReductionMgr.h. Referenced by ComputeStir::doForce(), ComputeRestraints::doForce(), ComputeGridForce::doForce(), ComputeEField::doForce(), ComputeConsTorque::doForce(), ComputeConsForce::doForce(), ComputeGlobal::recvResults(), Sequencer::submitMinimizeReductions(), Sequencer::submitMomentum(), Sequencer::submitReductions(), and ComputePme::ungridForces().

#define GET_TENSOR (  O, R, A   )

Value: O.xx = R->item( A ## _XX); \ O.xy = R->item( A ## _XY); \ O.xz = R->item( A ## _XZ); \ O.yx = R->item( A ## _YX); \ O.yy = R->item( A ## _YY); \ O.yz = R->item( A ## _YZ); \ O.zx = R->item( A ## _ZX); \ O.zy = R->item( A ## _ZY); \ O.zz = R->item( A ## _ZZ) Definition at line 59 of file ReductionMgr.h. Referenced by Controller::receivePressure(), and Controller::rescaleaccelMD().

#define GET_VECTOR (  O, R, A   )

Value: O.x = R->item( A ## _X ); \ O.y = R->item( A ## _Y ); \ O.z = R->item( A ## _Z ) Definition at line 54 of file ReductionMgr.h. Referenced by Controller::printEnergies(), and Controller::receivePressure().

#define REDUCTION_MAX_CHILDREN   4

Definition at line 173 of file ReductionMgr.h. Referenced by ReductionMgr::ReductionMgr().

#define TENSOR (  A   )

Value: A ## _XX, A ## _XY, A ## _XZ, \ A ## _YX, A ## _YY, A ## _YZ, \ A ## _ZX, A ## _ZY, A ## _ZZ Definition at line 18 of file ReductionMgr.h.

#define VECTOR (  A   )     A ## _X, A ## _Y, A ## _Z

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved. Definition at line 17 of file ReductionMgr.h.

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Enumeration Type Documentation

anonymous enum

Enumeration values: REDUCTIONS_BASIC  REDUCTIONS_PPROF_BONDED  REDUCTIONS_PPROF_NONBONDED  REDUCTIONS_PPROF_INTERNAL  REDUCTIONS_PPROF_KINETIC  REDUCTIONS_AMD  REDUCTIONS_USER1  REDUCTIONS_USER2  REDUCTION_MAX_SET_ID  Definition at line 159 of file ReductionMgr.h. { REDUCTIONS_BASIC, REDUCTIONS_PPROF_BONDED, REDUCTIONS_PPROF_NONBONDED, REDUCTIONS_PPROF_INTERNAL, REDUCTIONS_PPROF_KINETIC, REDUCTIONS_AMD, // for accelMD REDUCTIONS_USER1, REDUCTIONS_USER2, // semaphore (must be last) REDUCTION_MAX_SET_ID };

enum ReductionTag

Enumeration values: REDUCTION_ANGLE_ENERGY  REDUCTION_BOND_ENERGY  REDUCTION_DIHEDRAL_ENERGY  REDUCTION_ELECT_ENERGY  REDUCTION_ELECT_ENERGY_F  REDUCTION_ELECT_ENERGY_TI_1  REDUCTION_ELECT_ENERGY_TI_2  REDUCTION_ELECT_ENERGY_SLOW  REDUCTION_ELECT_ENERGY_SLOW_F  REDUCTION_ELECT_ENERGY_SLOW_TI_1  REDUCTION_ELECT_ENERGY_SLOW_TI_2  REDUCTION_ELECT_ENERGY_PME_TI_1  REDUCTION_ELECT_ENERGY_PME_TI_2  REDUCTION_IMPROPER_ENERGY  REDUCTION_CROSSTERM_ENERGY  REDUCTION_HALFSTEP_KINETIC_ENERGY  REDUCTION_CENTERED_KINETIC_ENERGY  REDUCTION_INT_HALFSTEP_KINETIC_ENERGY  REDUCTION_INT_CENTERED_KINETIC_ENERGY  REDUCTION_DRUDECOM_CENTERED_KINETIC_ENERGY  REDUCTION_DRUDEBOND_CENTERED_KINETIC_ENERGY  REDUCTION_LJ_ENERGY  REDUCTION_LJ_ENERGY_F  REDUCTION_LJ_ENERGY_F_LEFT  REDUCTION_LJ_ENERGY_TI_1  REDUCTION_LJ_ENERGY_TI_2  REDUCTION_BC_ENERGY  REDUCTION_SMD_ENERGY  REDUCTION_MISC_ENERGY  REDUCTION_GRO_LJ_ENERGY  REDUCTION_GRO_GAUSS_ENERGY  REDUCTION_GO_NATIVE_ENERGY  REDUCTION_GO_NONNATIVE_ENERGY  REDUCTION_VIRIAL_NORMAL  REDUCTION_VIRIAL_NBOND  REDUCTION_VIRIAL_SLOW  REDUCTION_VIRIAL_AMD_DIHE  REDUCTION_INT_VIRIAL_NORMAL  REDUCTION_INT_VIRIAL_NBOND  REDUCTION_INT_VIRIAL_SLOW  REDUCTION_EXT_FORCE_NORMAL  REDUCTION_EXT_FORCE_NBOND  REDUCTION_EXT_FORCE_SLOW  REDUCTION_MOMENTUM  REDUCTION_ANGULAR_MOMENTUM  REDUCTION_HALFSTEP_MOMENTUM  REDUCTION_MOMENTUM_MASS  REDUCTION_MIN_F_DOT_F  REDUCTION_MIN_F_DOT_V  REDUCTION_MIN_V_DOT_V  REDUCTION_MIN_HUGE_COUNT  REDUCTION_PAIR_VDW_FORCE  REDUCTION_PAIR_ELECT_FORCE  REDUCTION_ATOM_CHECKSUM  REDUCTION_COMPUTE_CHECKSUM  REDUCTION_BOND_CHECKSUM  REDUCTION_ANGLE_CHECKSUM  REDUCTION_DIHEDRAL_CHECKSUM  REDUCTION_IMPROPER_CHECKSUM  REDUCTION_THOLE_CHECKSUM  REDUCTION_ANISO_CHECKSUM  REDUCTION_CROSSTERM_CHECKSUM  REDUCTION_EXCLUSION_CHECKSUM  REDUCTION_MARGIN_VIOLATIONS  REDUCTION_PAIRLIST_WARNINGS  REDUCTION_STRAY_CHARGE_ERRORS  REDUCTION_MAX_RESERVED  Definition at line 70 of file ReductionMgr.h. { // energy REDUCTION_ANGLE_ENERGY, REDUCTION_BOND_ENERGY, REDUCTION_DIHEDRAL_ENERGY, REDUCTION_ELECT_ENERGY, REDUCTION_ELECT_ENERGY_F, REDUCTION_ELECT_ENERGY_TI_1, REDUCTION_ELECT_ENERGY_TI_2, REDUCTION_ELECT_ENERGY_SLOW, REDUCTION_ELECT_ENERGY_SLOW_F, REDUCTION_ELECT_ENERGY_SLOW_TI_1, REDUCTION_ELECT_ENERGY_SLOW_TI_2, REDUCTION_ELECT_ENERGY_PME_TI_1, REDUCTION_ELECT_ENERGY_PME_TI_2, REDUCTION_IMPROPER_ENERGY, // REDUCTION_THOLE_ENERGY - Drude model "correction" to electrostatic energy // REDUCTION_ANISO_ENERGY - Drude model add into bond energy REDUCTION_CROSSTERM_ENERGY, REDUCTION_HALFSTEP_KINETIC_ENERGY, REDUCTION_CENTERED_KINETIC_ENERGY, REDUCTION_INT_HALFSTEP_KINETIC_ENERGY, REDUCTION_INT_CENTERED_KINETIC_ENERGY, REDUCTION_DRUDECOM_CENTERED_KINETIC_ENERGY, REDUCTION_DRUDEBOND_CENTERED_KINETIC_ENERGY, REDUCTION_LJ_ENERGY, REDUCTION_LJ_ENERGY_F, REDUCTION_LJ_ENERGY_F_LEFT, REDUCTION_LJ_ENERGY_TI_1, REDUCTION_LJ_ENERGY_TI_2, REDUCTION_BC_ENERGY, REDUCTION_SMD_ENERGY, REDUCTION_MISC_ENERGY, // Ported by JLai from NAMD-Go 2.7 // JLai REDUCTION_GRO_LJ_ENERGY, REDUCTION_GRO_GAUSS_ENERGY, REDUCTION_GO_NATIVE_ENERGY, REDUCTION_GO_NONNATIVE_ENERGY, // End of port // pressure TENSOR(REDUCTION_VIRIAL_NORMAL), TENSOR(REDUCTION_VIRIAL_NBOND), TENSOR(REDUCTION_VIRIAL_SLOW), TENSOR(REDUCTION_VIRIAL_AMD_DIHE), #ifdef ALTVIRIAL TENSOR(REDUCTION_ALT_VIRIAL_NORMAL), TENSOR(REDUCTION_ALT_VIRIAL_NBOND), TENSOR(REDUCTION_ALT_VIRIAL_SLOW), #endif TENSOR(REDUCTION_INT_VIRIAL_NORMAL), TENSOR(REDUCTION_INT_VIRIAL_NBOND), TENSOR(REDUCTION_INT_VIRIAL_SLOW), VECTOR(REDUCTION_EXT_FORCE_NORMAL), VECTOR(REDUCTION_EXT_FORCE_NBOND), VECTOR(REDUCTION_EXT_FORCE_SLOW), // momentum VECTOR(REDUCTION_MOMENTUM), VECTOR(REDUCTION_ANGULAR_MOMENTUM), VECTOR(REDUCTION_HALFSTEP_MOMENTUM), REDUCTION_MOMENTUM_MASS, // used for minimization REDUCTION_MIN_F_DOT_F, REDUCTION_MIN_F_DOT_V, REDUCTION_MIN_V_DOT_V, REDUCTION_MIN_HUGE_COUNT, // used for pair interaction calculations VECTOR(REDUCTION_PAIR_VDW_FORCE), VECTOR(REDUCTION_PAIR_ELECT_FORCE), // checksum REDUCTION_ATOM_CHECKSUM, REDUCTION_COMPUTE_CHECKSUM, REDUCTION_BOND_CHECKSUM, REDUCTION_ANGLE_CHECKSUM, REDUCTION_DIHEDRAL_CHECKSUM, REDUCTION_IMPROPER_CHECKSUM, REDUCTION_THOLE_CHECKSUM, // Drude model REDUCTION_ANISO_CHECKSUM, // Drude model REDUCTION_CROSSTERM_CHECKSUM, REDUCTION_EXCLUSION_CHECKSUM, REDUCTION_MARGIN_VIOLATIONS, REDUCTION_PAIRLIST_WARNINGS, REDUCTION_STRAY_CHARGE_ERRORS, // semaphore (must be last) REDUCTION_MAX_RESERVED } ReductionTag;

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