#include "charm++.h"#include "main.h"#include "NamdTypes.h"#include "BOCgroup.h"#include "ProcessorPrivate.h"Go to the source code of this file.
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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(). |
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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(). |
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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(). |
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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(). |
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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(). |
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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(). |
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Definition at line 173 of file ReductionMgr.h. Referenced by ReductionMgr::ReductionMgr(). |
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Value: Definition at line 18 of file ReductionMgr.h. |
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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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Definition at line 159 of file ReductionMgr.h. 00159 {
00160 REDUCTIONS_BASIC,
00161 REDUCTIONS_PPROF_BONDED,
00162 REDUCTIONS_PPROF_NONBONDED,
00163 REDUCTIONS_PPROF_INTERNAL,
00164 REDUCTIONS_PPROF_KINETIC,
00165 REDUCTIONS_AMD, // for accelMD
00166 REDUCTIONS_USER1,
00167 REDUCTIONS_USER2,
00168 // semaphore (must be last)
00169 REDUCTION_MAX_SET_ID
00170 };
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Definition at line 70 of file ReductionMgr.h. 00071 {
00072 // energy
00073 REDUCTION_ANGLE_ENERGY,
00074 REDUCTION_BOND_ENERGY,
00075 REDUCTION_DIHEDRAL_ENERGY,
00076 REDUCTION_ELECT_ENERGY,
00077 REDUCTION_ELECT_ENERGY_F,
00078 REDUCTION_ELECT_ENERGY_TI_1,
00079 REDUCTION_ELECT_ENERGY_TI_2,
00080 REDUCTION_ELECT_ENERGY_SLOW,
00081 REDUCTION_ELECT_ENERGY_SLOW_F,
00082 REDUCTION_ELECT_ENERGY_SLOW_TI_1,
00083 REDUCTION_ELECT_ENERGY_SLOW_TI_2,
00084 REDUCTION_ELECT_ENERGY_PME_TI_1,
00085 REDUCTION_ELECT_ENERGY_PME_TI_2,
00086 REDUCTION_IMPROPER_ENERGY,
00087 // REDUCTION_THOLE_ENERGY - Drude model "correction" to electrostatic energy
00088 // REDUCTION_ANISO_ENERGY - Drude model add into bond energy
00089 REDUCTION_CROSSTERM_ENERGY,
00090 REDUCTION_HALFSTEP_KINETIC_ENERGY,
00091 REDUCTION_CENTERED_KINETIC_ENERGY,
00092 REDUCTION_INT_HALFSTEP_KINETIC_ENERGY,
00093 REDUCTION_INT_CENTERED_KINETIC_ENERGY,
00094 REDUCTION_DRUDECOM_CENTERED_KINETIC_ENERGY,
00095 REDUCTION_DRUDEBOND_CENTERED_KINETIC_ENERGY,
00096 REDUCTION_LJ_ENERGY,
00097 REDUCTION_LJ_ENERGY_F,
00098 REDUCTION_LJ_ENERGY_F_LEFT,
00099 REDUCTION_LJ_ENERGY_TI_1,
00100 REDUCTION_LJ_ENERGY_TI_2,
00101 REDUCTION_BC_ENERGY,
00102 REDUCTION_SMD_ENERGY,
00103 REDUCTION_MISC_ENERGY,
00104 // Ported by JLai from NAMD-Go 2.7
00105 // JLai
00106 REDUCTION_GRO_LJ_ENERGY,
00107 REDUCTION_GRO_GAUSS_ENERGY,
00108 REDUCTION_GO_NATIVE_ENERGY,
00109 REDUCTION_GO_NONNATIVE_ENERGY,
00110 // End of port
00111 // pressure
00112 TENSOR(REDUCTION_VIRIAL_NORMAL),
00113 TENSOR(REDUCTION_VIRIAL_NBOND),
00114 TENSOR(REDUCTION_VIRIAL_SLOW),
00115 TENSOR(REDUCTION_VIRIAL_AMD_DIHE),
00116 #ifdef ALTVIRIAL
00117 TENSOR(REDUCTION_ALT_VIRIAL_NORMAL),
00118 TENSOR(REDUCTION_ALT_VIRIAL_NBOND),
00119 TENSOR(REDUCTION_ALT_VIRIAL_SLOW),
00120 #endif
00121 TENSOR(REDUCTION_INT_VIRIAL_NORMAL),
00122 TENSOR(REDUCTION_INT_VIRIAL_NBOND),
00123 TENSOR(REDUCTION_INT_VIRIAL_SLOW),
00124 VECTOR(REDUCTION_EXT_FORCE_NORMAL),
00125 VECTOR(REDUCTION_EXT_FORCE_NBOND),
00126 VECTOR(REDUCTION_EXT_FORCE_SLOW),
00127 // momentum
00128 VECTOR(REDUCTION_MOMENTUM),
00129 VECTOR(REDUCTION_ANGULAR_MOMENTUM),
00130 VECTOR(REDUCTION_HALFSTEP_MOMENTUM),
00131 REDUCTION_MOMENTUM_MASS,
00132 // used for minimization
00133 REDUCTION_MIN_F_DOT_F,
00134 REDUCTION_MIN_F_DOT_V,
00135 REDUCTION_MIN_V_DOT_V,
00136 REDUCTION_MIN_HUGE_COUNT,
00137 // used for pair interaction calculations
00138 VECTOR(REDUCTION_PAIR_VDW_FORCE),
00139 VECTOR(REDUCTION_PAIR_ELECT_FORCE),
00140 // checksum
00141 REDUCTION_ATOM_CHECKSUM,
00142 REDUCTION_COMPUTE_CHECKSUM,
00143 REDUCTION_BOND_CHECKSUM,
00144 REDUCTION_ANGLE_CHECKSUM,
00145 REDUCTION_DIHEDRAL_CHECKSUM,
00146 REDUCTION_IMPROPER_CHECKSUM,
00147 REDUCTION_THOLE_CHECKSUM, // Drude model
00148 REDUCTION_ANISO_CHECKSUM, // Drude model
00149 REDUCTION_CROSSTERM_CHECKSUM,
00150 REDUCTION_EXCLUSION_CHECKSUM,
00151 REDUCTION_MARGIN_VIOLATIONS,
00152 REDUCTION_PAIRLIST_WARNINGS,
00153 REDUCTION_STRAY_CHARGE_ERRORS,
00154 // semaphore (must be last)
00155 REDUCTION_MAX_RESERVED
00156 } ReductionTag;
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1.3.9.1