QMGrpResMsg Class Reference

List of all members.

Public Attributes

int grpIndx
BigReal energyOrig
BigReal energyCorr
BigReal virial [3][3]
int numForces
QMForceforce

Detailed Description

Definition at line 174 of file ComputeQM.C.


Member Data Documentation

BigReal QMGrpResMsg::energyCorr

Definition at line 178 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().

BigReal QMGrpResMsg::energyOrig

Definition at line 177 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().

QMForce* QMGrpResMsg::force

Definition at line 181 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().

int QMGrpResMsg::grpIndx

Definition at line 176 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().

int QMGrpResMsg::numForces

Definition at line 180 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().

BigReal QMGrpResMsg::virial[3][3]

Definition at line 179 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().


The documentation for this class was generated from the following file:
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