NAMD
Public Member Functions | Public Attributes | Protected Member Functions | Protected Attributes | List of all members
GlobalMaster Class Reference

#include <GlobalMaster.h>

Inheritance diagram for GlobalMaster:
colvarproxy_namd GlobalMasterEasy GlobalMasterFreeEnergy GlobalMasterIMD GlobalMasterSMD GlobalMasterSymmetry GlobalMasterTcl GlobalMasterTest GlobalMasterTMD

Public Member Functions

void processData (AtomIDList::iterator a_i, AtomIDList::iterator a_e, PositionList::iterator p_i, PositionList::iterator g_i, PositionList::iterator g_e, BigRealList::iterator gm_i, BigRealList::iterator gm_e, ForceList::iterator gtf_i, ForceList::iterator gtf_e, IntList::iterator goi_i, IntList::iterator goi_e, BigRealList::iterator gov_i, BigRealList::iterator gov_e, AtomIDList::iterator last_atoms_forced_i, AtomIDList::iterator last_atoms_forced_e, ForceList::iterator last_forces_i, AtomIDList::iterator, AtomIDList::iterator, ForceList::iterator)
 
bool changedAtoms ()
 
const AtomIDListrequestedAtoms ()
 
bool changedForces ()
 
const AtomIDListforcedAtoms ()
 
const ForceListappliedForces ()
 
bool changedGroups ()
 
const ResizeArray< AtomIDList > & requestedGroups ()
 
const ForceListgroupForces ()
 
bool changedGridObjs ()
 
const IntListrequestedGridObjs ()
 
const BigRealListgridObjForces ()
 
bool requestedTotalForces ()
 
void clearChanged ()
 
virtual ~GlobalMaster ()
 
void check () const
 
void setLattice (const Lattice *lat)
 

Public Attributes

int step
 
int old_num_groups_requested
 

Protected Member Functions

 GlobalMaster ()
 
virtual void calculate ()
 
AtomIDListmodifyRequestedAtoms ()
 
AtomIDListmodifyForcedAtoms ()
 
ForceListmodifyAppliedForces ()
 
ResizeArray< AtomIDList > & modifyRequestedGroups ()
 
ForceListmodifyGroupForces ()
 
IntListmodifyRequestedGridObjects ()
 
BigRealListmodifyGridObjForces ()
 
AtomIDList::const_iterator getAtomIdBegin ()
 
AtomIDList::const_iterator getAtomIdEnd ()
 
PositionList::const_iterator getAtomPositionBegin ()
 
PositionList::const_iterator getGroupPositionBegin ()
 
PositionList::const_iterator getGroupPositionEnd ()
 
ForceList::const_iterator getGroupTotalForceBegin ()
 
ForceList::const_iterator getGroupTotalForceEnd ()
 
IntList::const_iterator getGridObjIndexBegin ()
 
IntList::const_iterator getGridObjIndexEnd ()
 
BigRealList::const_iterator getGridObjValueBegin ()
 
BigRealList::const_iterator getGridObjValueEnd ()
 
AtomIDList::const_iterator getLastAtomsForcedBegin ()
 
AtomIDList::const_iterator getLastAtomsForcedEnd ()
 
ForceList::const_iterator getLastForcesBegin ()
 
AtomIDList::const_iterator getForceIdBegin ()
 
AtomIDList::const_iterator getForceIdEnd ()
 
ForceList::const_iterator getTotalForce ()
 
void requestTotalForce (bool yesno=true)
 
BigRealList::const_iterator getGroupMassBegin ()
 
BigRealList::const_iterator getGroupMassEnd ()
 

Protected Attributes

bool totalForceRequested
 
const Latticelattice
 
AtomIDList::iterator atomIdBegin
 
AtomIDList::iterator atomIdEnd
 
PositionList::iterator atomPositionBegin
 
PositionList::iterator groupPositionBegin
 
PositionList::iterator groupPositionEnd
 
BigRealList::iterator groupMassBegin
 
BigRealList::iterator groupMassEnd
 
ForceList::iterator groupTotalForceBegin
 
ForceList::iterator groupTotalForceEnd
 
IntList::iterator gridObjIndexBegin
 
IntList::iterator gridObjIndexEnd
 
BigRealList::iterator gridObjValueBegin
 
BigRealList::iterator gridObjValueEnd
 
AtomIDList::iterator lastAtomsForcedBegin
 
ForceList::iterator lastForcesBegin
 
AtomIDList::iterator lastAtomsForcedEnd
 
AtomIDList::iterator forceIdBegin
 
AtomIDList::iterator forceIdEnd
 
ForceList::iterator totalForceBegin
 
bool reqAtomsChanged
 
AtomIDList reqAtoms
 
bool appForcesChanged
 
AtomIDList fAtoms
 
ForceList appForces
 
bool reqGroupsChanged
 
ResizeArray< AtomIDListreqGroups
 
ForceList grpForces
 
bool reqGridObjsChanged
 
IntList reqGridObjs
 
BigRealList gridobjForces
 

Detailed Description

Definition at line 30 of file GlobalMaster.h.

Constructor & Destructor Documentation

virtual GlobalMaster::~GlobalMaster ( )
inlinevirtual

Definition at line 73 of file GlobalMaster.h.

73 {}; // necessary for abstract classes '-P
GlobalMaster::GlobalMaster ( )
protected

Definition at line 84 of file GlobalMaster.C.

References atomIdBegin, atomIdEnd, atomPositionBegin, clearChanged(), forceIdBegin, forceIdEnd, gridObjValueBegin, gridObjValueEnd, groupMassBegin, groupMassEnd, groupPositionBegin, groupPositionEnd, lastAtomsForcedBegin, lastAtomsForcedEnd, lastForcesBegin, lattice, old_num_groups_requested, step, totalForceBegin, and totalForceRequested.

84  {
85  step = -1;
87  clearChanged();
88  atomIdBegin = 0;
89  atomIdEnd = 0;
92  groupPositionEnd = 0;
93  groupMassBegin = 0;
94  groupMassEnd = 0;
96  gridObjValueEnd = 0;
99  lastForcesBegin = 0;
100  forceIdBegin = 0;
101  forceIdEnd = 0;
102  totalForceBegin = 0;
103  lattice = 0;
104  totalForceRequested = false;
105 }
int old_num_groups_requested
Definition: GlobalMaster.h:56
bool totalForceRequested
Definition: GlobalMaster.h:132
BigRealList::iterator gridObjValueEnd
Definition: GlobalMaster.h:160
ForceList::iterator totalForceBegin
Definition: GlobalMaster.h:170
AtomIDList::iterator lastAtomsForcedEnd
Definition: GlobalMaster.h:165
ForceList::iterator lastForcesBegin
Definition: GlobalMaster.h:164
AtomIDList::iterator lastAtomsForcedBegin
Definition: GlobalMaster.h:163
PositionList::iterator atomPositionBegin
Definition: GlobalMaster.h:150
BigRealList::iterator gridObjValueBegin
Definition: GlobalMaster.h:159
AtomIDList::iterator atomIdEnd
Definition: GlobalMaster.h:149
BigRealList::iterator groupMassBegin
Definition: GlobalMaster.h:153
AtomIDList::iterator atomIdBegin
Definition: GlobalMaster.h:148
BigRealList::iterator groupMassEnd
Definition: GlobalMaster.h:154
const Lattice * lattice
Definition: GlobalMaster.h:141
PositionList::iterator groupPositionBegin
Definition: GlobalMaster.h:151
AtomIDList::iterator forceIdBegin
Definition: GlobalMaster.h:168
void clearChanged()
Definition: GlobalMaster.C:73
AtomIDList::iterator forceIdEnd
Definition: GlobalMaster.h:169
PositionList::iterator groupPositionEnd
Definition: GlobalMaster.h:152

Member Function Documentation

const ForceList & GlobalMaster::appliedForces ( )

Definition at line 137 of file GlobalMaster.C.

References appForces.

Referenced by GlobalMasterTest::calculate().

137  {
138  return appForces;
139 }
ForceList appForces
Definition: GlobalMaster.h:179
void GlobalMaster::calculate ( )
protectedvirtual

Reimplemented in colvarproxy_namd, GlobalMasterIMD, GlobalMasterTcl, and GlobalMasterTest.

Definition at line 80 of file GlobalMaster.C.

References NAMD_die().

Referenced by processData().

80  {
81  NAMD_die("Internal error: pure virtual function called");
82 }
void NAMD_die(const char *err_msg)
Definition: common.C:83
bool GlobalMaster::changedAtoms ( )

Definition at line 107 of file GlobalMaster.C.

References reqAtomsChanged.

107  {
108  return reqAtomsChanged;
109 }
bool reqAtomsChanged
Definition: GlobalMaster.h:174
bool GlobalMaster::changedForces ( )

Definition at line 111 of file GlobalMaster.C.

References appForcesChanged.

111  {
112  return appForcesChanged;
113 }
bool appForcesChanged
Definition: GlobalMaster.h:177
bool GlobalMaster::changedGridObjs ( )

Definition at line 119 of file GlobalMaster.C.

References reqGridObjsChanged.

119  {
120  return reqGridObjsChanged;
121 }
bool reqGridObjsChanged
Definition: GlobalMaster.h:185
bool GlobalMaster::changedGroups ( )

Definition at line 115 of file GlobalMaster.C.

References reqGroupsChanged.

115  {
116  return reqGroupsChanged;
117 }
bool reqGroupsChanged
Definition: GlobalMaster.h:181
void GlobalMaster::check ( ) const

Definition at line 63 of file GlobalMaster.C.

References appForces, fAtoms, gridobjForces, groupMassBegin, groupMassEnd, grpForces, NAMD_die(), reqGridObjs, and ResizeArray< T >::size().

Referenced by processData().

63  {
64  /* check to make sure the force arrays still match */
65  if(fAtoms.size() != appForces.size())
66  NAMD_die("# of atoms forced != # of forces given");
68  NAMD_die("# of groups forced != # of groups requested");
70  NAMD_die("# of grid objects forced != # of grid objects requested");
71 }
ForceList grpForces
Definition: GlobalMaster.h:183
ForceList appForces
Definition: GlobalMaster.h:179
BigRealList gridobjForces
Definition: GlobalMaster.h:187
BigRealList::iterator groupMassBegin
Definition: GlobalMaster.h:153
IntList reqGridObjs
Definition: GlobalMaster.h:186
void NAMD_die(const char *err_msg)
Definition: common.C:83
BigRealList::iterator groupMassEnd
Definition: GlobalMaster.h:154
AtomIDList fAtoms
Definition: GlobalMaster.h:178
int size(void) const
Definition: ResizeArray.h:127
void GlobalMaster::clearChanged ( )

Definition at line 73 of file GlobalMaster.C.

References appForcesChanged, reqAtomsChanged, reqGridObjsChanged, and reqGroupsChanged.

Referenced by GlobalMaster().

73  {
74  reqAtomsChanged = false;
75  appForcesChanged = false;
76  reqGroupsChanged = false;
77  reqGridObjsChanged = false;
78 }
bool reqGroupsChanged
Definition: GlobalMaster.h:181
bool reqGridObjsChanged
Definition: GlobalMaster.h:185
bool reqAtomsChanged
Definition: GlobalMaster.h:174
bool appForcesChanged
Definition: GlobalMaster.h:177
const AtomIDList & GlobalMaster::forcedAtoms ( )

Definition at line 133 of file GlobalMaster.C.

References fAtoms.

133  {
134  return fAtoms;
135 }
AtomIDList fAtoms
Definition: GlobalMaster.h:178
AtomIDList::const_iterator GlobalMaster::getAtomIdBegin ( )
protected

Definition at line 190 of file GlobalMaster.C.

References atomIdBegin.

Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().

190  {
191  return atomIdBegin;
192 }
AtomIDList::iterator atomIdBegin
Definition: GlobalMaster.h:148
AtomIDList::const_iterator GlobalMaster::getAtomIdEnd ( )
protected

Definition at line 194 of file GlobalMaster.C.

References atomIdEnd.

Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().

194  {
195  return atomIdEnd;
196 }
AtomIDList::iterator atomIdEnd
Definition: GlobalMaster.h:149
PositionList::const_iterator GlobalMaster::getAtomPositionBegin ( )
protected

Definition at line 198 of file GlobalMaster.C.

References atomPositionBegin.

Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::calculate(), GlobalMasterEasy::getPosition(), and GlobalMasterFreeEnergy::getPosition().

198  {
199  return atomPositionBegin;
200 }
PositionList::iterator atomPositionBegin
Definition: GlobalMaster.h:150
AtomIDList::const_iterator GlobalMaster::getForceIdBegin ( )
protected

Definition at line 255 of file GlobalMaster.C.

References forceIdBegin.

Referenced by colvarproxy_namd::calculate().

256 {
257  return forceIdBegin;
258 }
AtomIDList::iterator forceIdBegin
Definition: GlobalMaster.h:168
AtomIDList::const_iterator GlobalMaster::getForceIdEnd ( )
protected

Definition at line 260 of file GlobalMaster.C.

References forceIdEnd.

Referenced by colvarproxy_namd::calculate().

261 {
262  return forceIdEnd;
263 }
AtomIDList::iterator forceIdEnd
Definition: GlobalMaster.h:169
IntList::const_iterator GlobalMaster::getGridObjIndexBegin ( )
protected

Definition at line 218 of file GlobalMaster.C.

References gridObjIndexBegin.

Referenced by colvarproxy_namd::calculate().

218  {
219  return gridObjIndexBegin;
220 }
IntList::iterator gridObjIndexBegin
Definition: GlobalMaster.h:157
IntList::const_iterator GlobalMaster::getGridObjIndexEnd ( )
protected

Definition at line 222 of file GlobalMaster.C.

References gridObjIndexEnd.

Referenced by colvarproxy_namd::calculate().

222  {
223  return gridObjIndexEnd;
224 }
IntList::iterator gridObjIndexEnd
Definition: GlobalMaster.h:158
BigRealList::const_iterator GlobalMaster::getGridObjValueBegin ( )
protected

Definition at line 226 of file GlobalMaster.C.

References gridObjValueBegin.

Referenced by colvarproxy_namd::calculate().

226  {
227  return gridObjValueBegin;
228 }
BigRealList::iterator gridObjValueBegin
Definition: GlobalMaster.h:159
BigRealList::const_iterator GlobalMaster::getGridObjValueEnd ( )
protected

Definition at line 230 of file GlobalMaster.C.

References gridObjValueEnd.

Referenced by colvarproxy_namd::calculate().

230  {
231  return gridObjValueEnd;
232 }
BigRealList::iterator gridObjValueEnd
Definition: GlobalMaster.h:160
BigRealList::const_iterator GlobalMaster::getGroupMassBegin ( )
protected

Definition at line 234 of file GlobalMaster.C.

References groupMassBegin.

Referenced by GlobalMasterTcl::calculate().

235 {
236  return groupMassBegin;
237 }
BigRealList::iterator groupMassBegin
Definition: GlobalMaster.h:153
BigRealList::const_iterator GlobalMaster::getGroupMassEnd ( )
protected

Definition at line 239 of file GlobalMaster.C.

References groupMassEnd.

Referenced by GlobalMasterTcl::calculate().

239  {
240  return groupMassEnd;
241 }
BigRealList::iterator groupMassEnd
Definition: GlobalMaster.h:154
PositionList::const_iterator GlobalMaster::getGroupPositionBegin ( )
protected

Definition at line 202 of file GlobalMaster.C.

References groupPositionBegin.

Referenced by colvarproxy_namd::calculate().

202  {
203  return groupPositionBegin;
204 }
PositionList::iterator groupPositionBegin
Definition: GlobalMaster.h:151
PositionList::const_iterator GlobalMaster::getGroupPositionEnd ( )
protected

Definition at line 206 of file GlobalMaster.C.

References groupPositionEnd.

Referenced by colvarproxy_namd::calculate().

206  {
207  return groupPositionEnd;
208 }
PositionList::iterator groupPositionEnd
Definition: GlobalMaster.h:152
ForceList::const_iterator GlobalMaster::getGroupTotalForceBegin ( )
protected

Definition at line 210 of file GlobalMaster.C.

References groupTotalForceBegin.

Referenced by colvarproxy_namd::calculate().

210  {
211  return groupTotalForceBegin;
212 }
ForceList::iterator groupTotalForceBegin
Definition: GlobalMaster.h:155
ForceList::const_iterator GlobalMaster::getGroupTotalForceEnd ( )
protected

Definition at line 214 of file GlobalMaster.C.

References groupTotalForceEnd.

Referenced by colvarproxy_namd::calculate().

214  {
215  return groupTotalForceEnd;
216 }
ForceList::iterator groupTotalForceEnd
Definition: GlobalMaster.h:156
AtomIDList::const_iterator GlobalMaster::getLastAtomsForcedBegin ( )
protected

Definition at line 243 of file GlobalMaster.C.

References lastAtomsForcedBegin.

243  {
244  return lastAtomsForcedBegin;
245 }
AtomIDList::iterator lastAtomsForcedBegin
Definition: GlobalMaster.h:163
AtomIDList::const_iterator GlobalMaster::getLastAtomsForcedEnd ( )
protected

Definition at line 247 of file GlobalMaster.C.

References lastAtomsForcedEnd.

247  {
248  return lastAtomsForcedEnd;
249 }
AtomIDList::iterator lastAtomsForcedEnd
Definition: GlobalMaster.h:165
ForceList::const_iterator GlobalMaster::getLastForcesBegin ( )
protected

Definition at line 251 of file GlobalMaster.C.

References lastForcesBegin.

251  {
252  return lastForcesBegin;
253 }
ForceList::iterator lastForcesBegin
Definition: GlobalMaster.h:164
ForceList::const_iterator GlobalMaster::getTotalForce ( )
protected

Definition at line 265 of file GlobalMaster.C.

References totalForceBegin.

Referenced by colvarproxy_namd::calculate().

266 {
267  return totalForceBegin;
268 }
ForceList::iterator totalForceBegin
Definition: GlobalMaster.h:170
const BigRealList & GlobalMaster::gridObjForces ( )

Definition at line 145 of file GlobalMaster.C.

References gridobjForces.

145  {
146  return gridobjForces;
147 }
BigRealList gridobjForces
Definition: GlobalMaster.h:187
const ForceList & GlobalMaster::groupForces ( )

Definition at line 141 of file GlobalMaster.C.

References grpForces.

141  {
142  return grpForces;
143 }
ForceList grpForces
Definition: GlobalMaster.h:183
ForceList & GlobalMaster::modifyAppliedForces ( )
protected
AtomIDList & GlobalMaster::modifyForcedAtoms ( )
protected
BigRealList & GlobalMaster::modifyGridObjForces ( )
protected

Definition at line 179 of file GlobalMaster.C.

References appForcesChanged, and gridobjForces.

Referenced by colvarproxy_namd::calculate(), and colvarproxy_namd::setup().

179  {
180  appForcesChanged = true;
181  return gridobjForces;
182 }
BigRealList gridobjForces
Definition: GlobalMaster.h:187
bool appForcesChanged
Definition: GlobalMaster.h:177
ForceList & GlobalMaster::modifyGroupForces ( )
protected

Definition at line 167 of file GlobalMaster.C.

References appForcesChanged, and grpForces.

Referenced by GlobalMasterTcl::calculate(), GlobalMasterIMD::calculate(), colvarproxy_namd::calculate(), and colvarproxy_namd::init_atom_group().

167  {
168  // XXX should we mark something else here?
169  appForcesChanged = true;
170  return grpForces;
171 }
ForceList grpForces
Definition: GlobalMaster.h:183
bool appForcesChanged
Definition: GlobalMaster.h:177
AtomIDList & GlobalMaster::modifyRequestedAtoms ( )
protected

Definition at line 127 of file GlobalMaster.C.

References DebugM, endi(), reqAtoms, and reqAtomsChanged.

Referenced by GlobalMasterTest::calculate(), colvarproxy_namd::init_atom(), GlobalMasterEasy::requestAtom(), GlobalMasterFreeEnergy::requestAtom(), and colvarproxy_namd::reset().

127  {
128  reqAtomsChanged = true;
129  DebugM(3,"modifyRequestedAtoms()\n" << endi);
130  return reqAtoms;
131 }
AtomIDList reqAtoms
Definition: GlobalMaster.h:175
#define DebugM(x, y)
Definition: Debug.h:59
bool reqAtomsChanged
Definition: GlobalMaster.h:174
infostream & endi(infostream &s)
Definition: InfoStream.C:38
IntList & GlobalMaster::modifyRequestedGridObjects ( )
protected

Definition at line 173 of file GlobalMaster.C.

References DebugM, endi(), reqGridObjs, and reqGridObjsChanged.

Referenced by colvarproxy_namd::init_volmap(), and colvarproxy_namd::reset().

173  {
174  reqGridObjsChanged = true;
175  DebugM(3,"modifyRequestedGridObjects()\n" << endi);
176  return reqGridObjs;
177 }
#define DebugM(x, y)
Definition: Debug.h:59
bool reqGridObjsChanged
Definition: GlobalMaster.h:185
IntList reqGridObjs
Definition: GlobalMaster.h:186
infostream & endi(infostream &s)
Definition: InfoStream.C:38
ResizeArray< AtomIDList > & GlobalMaster::modifyRequestedGroups ( )
protected

Definition at line 184 of file GlobalMaster.C.

References DebugM, reqGroups, and reqGroupsChanged.

Referenced by colvarproxy_namd::init_atom_group(), colvarproxy_namd::reset(), colvarproxy_namd::setup(), and colvarproxy_namd::update_group_properties().

184  {
185  reqGroupsChanged = true;
186  DebugM(1,"Groups have changed.\n");
187  return reqGroups;
188 }
ResizeArray< AtomIDList > reqGroups
Definition: GlobalMaster.h:182
#define DebugM(x, y)
Definition: Debug.h:59
bool reqGroupsChanged
Definition: GlobalMaster.h:181
void GlobalMaster::processData ( AtomIDList::iterator  a_i,
AtomIDList::iterator  a_e,
PositionList::iterator  p_i,
PositionList::iterator  g_i,
PositionList::iterator  g_e,
BigRealList::iterator  gm_i,
BigRealList::iterator  gm_e,
ForceList::iterator  gtf_i,
ForceList::iterator  gtf_e,
IntList::iterator  goi_i,
IntList::iterator  goi_e,
BigRealList::iterator  gov_i,
BigRealList::iterator  gov_e,
AtomIDList::iterator  last_atoms_forced_i,
AtomIDList::iterator  last_atoms_forced_e,
ForceList::iterator  last_forces_i,
AtomIDList::iterator  forceid_i,
AtomIDList::iterator  forceid_e,
ForceList::iterator  totalforce_i 
)

Definition at line 16 of file GlobalMaster.C.

References appForcesChanged, atomIdBegin, atomIdEnd, atomPositionBegin, calculate(), check(), forceIdBegin, forceIdEnd, gridObjIndexBegin, gridObjIndexEnd, gridObjValueBegin, gridObjValueEnd, groupMassBegin, groupMassEnd, groupPositionBegin, groupPositionEnd, groupTotalForceBegin, groupTotalForceEnd, lastAtomsForcedBegin, lastAtomsForcedEnd, lastForcesBegin, and totalForceBegin.

34  {
35  atomIdBegin = a_i;
36  atomIdEnd = a_e;
37  atomPositionBegin = p_i;
38  groupPositionBegin = g_i;
39  groupPositionEnd = g_e;
40  groupMassBegin = gm_i;
41  groupMassEnd = gm_e;
42  groupTotalForceBegin = gtf_i;
43  groupTotalForceEnd = gtf_e;
44  gridObjIndexBegin = goi_i;
45  gridObjIndexEnd = goi_e;
46  gridObjValueBegin = gov_i;
47  gridObjValueEnd = gov_e;
48  lastAtomsForcedBegin = last_atoms_forced_i;
49  lastAtomsForcedEnd = last_atoms_forced_e;
50  lastForcesBegin = last_forces_i;
51  forceIdBegin = forceid_i;
52  forceIdEnd = forceid_e;
53  totalForceBegin = totalforce_i;
54 
55  calculate();
56 
57  /* check to make sure the force arrays still match */
58  if(appForcesChanged) {
59  check();
60  }
61 }
BigRealList::iterator gridObjValueEnd
Definition: GlobalMaster.h:160
IntList::iterator gridObjIndexBegin
Definition: GlobalMaster.h:157
ForceList::iterator totalForceBegin
Definition: GlobalMaster.h:170
AtomIDList::iterator lastAtomsForcedEnd
Definition: GlobalMaster.h:165
ForceList::iterator lastForcesBegin
Definition: GlobalMaster.h:164
AtomIDList::iterator lastAtomsForcedBegin
Definition: GlobalMaster.h:163
virtual void calculate()
Definition: GlobalMaster.C:80
PositionList::iterator atomPositionBegin
Definition: GlobalMaster.h:150
ForceList::iterator groupTotalForceEnd
Definition: GlobalMaster.h:156
BigRealList::iterator gridObjValueBegin
Definition: GlobalMaster.h:159
AtomIDList::iterator atomIdEnd
Definition: GlobalMaster.h:149
BigRealList::iterator groupMassBegin
Definition: GlobalMaster.h:153
IntList::iterator gridObjIndexEnd
Definition: GlobalMaster.h:158
AtomIDList::iterator atomIdBegin
Definition: GlobalMaster.h:148
BigRealList::iterator groupMassEnd
Definition: GlobalMaster.h:154
PositionList::iterator groupPositionBegin
Definition: GlobalMaster.h:151
bool appForcesChanged
Definition: GlobalMaster.h:177
AtomIDList::iterator forceIdBegin
Definition: GlobalMaster.h:168
void check() const
Definition: GlobalMaster.C:63
AtomIDList::iterator forceIdEnd
Definition: GlobalMaster.h:169
ForceList::iterator groupTotalForceBegin
Definition: GlobalMaster.h:155
PositionList::iterator groupPositionEnd
Definition: GlobalMaster.h:152
const AtomIDList & GlobalMaster::requestedAtoms ( )

Definition at line 123 of file GlobalMaster.C.

References reqAtoms.

Referenced by GlobalMasterTest::calculate().

123  {
124  return reqAtoms;
125 }
AtomIDList reqAtoms
Definition: GlobalMaster.h:175
const IntList & GlobalMaster::requestedGridObjs ( )

Definition at line 153 of file GlobalMaster.C.

References reqGridObjs.

Referenced by colvarproxy_namd::calculate().

153  {
154  return reqGridObjs;
155 }
IntList reqGridObjs
Definition: GlobalMaster.h:186
const ResizeArray< AtomIDList > & GlobalMaster::requestedGroups ( )

Definition at line 149 of file GlobalMaster.C.

References reqGroups.

Referenced by colvarproxy_namd::calculate(), GlobalMasterIMD::GlobalMasterIMD(), GlobalMasterSMD::GlobalMasterSMD(), and GlobalMasterTcl::GlobalMasterTcl().

149  {
150  return reqGroups;
151 }
ResizeArray< AtomIDList > reqGroups
Definition: GlobalMaster.h:182
bool GlobalMaster::requestedTotalForces ( )
inline

Definition at line 69 of file GlobalMaster.h.

References totalForceRequested.

69 { return totalForceRequested; }
bool totalForceRequested
Definition: GlobalMaster.h:132
void GlobalMaster::requestTotalForce ( bool  yesno = true)
inlineprotected

Definition at line 133 of file GlobalMaster.h.

References totalForceRequested.

Referenced by colvarproxy_namd::colvarproxy_namd(), and colvarproxy_namd::request_total_force().

133 { totalForceRequested = yesno; }
bool totalForceRequested
Definition: GlobalMaster.h:132
void GlobalMaster::setLattice ( const Lattice lat)
inline

Definition at line 77 of file GlobalMaster.h.

References lattice.

Referenced by GlobalMasterServer::addClient().

77 { lattice = lat; }
const Lattice * lattice
Definition: GlobalMaster.h:141

Member Data Documentation

ForceList GlobalMaster::appForces
protected

Definition at line 179 of file GlobalMaster.h.

Referenced by appliedForces(), check(), and modifyAppliedForces().

bool GlobalMaster::appForcesChanged
protected
AtomIDList::iterator GlobalMaster::atomIdBegin
protected

Definition at line 148 of file GlobalMaster.h.

Referenced by getAtomIdBegin(), GlobalMaster(), and processData().

AtomIDList::iterator GlobalMaster::atomIdEnd
protected

Definition at line 149 of file GlobalMaster.h.

Referenced by getAtomIdEnd(), GlobalMaster(), and processData().

PositionList::iterator GlobalMaster::atomPositionBegin
protected

Definition at line 150 of file GlobalMaster.h.

Referenced by getAtomPositionBegin(), GlobalMaster(), and processData().

AtomIDList GlobalMaster::fAtoms
protected

Definition at line 178 of file GlobalMaster.h.

Referenced by check(), forcedAtoms(), and modifyForcedAtoms().

AtomIDList::iterator GlobalMaster::forceIdBegin
protected

Definition at line 168 of file GlobalMaster.h.

Referenced by getForceIdBegin(), GlobalMaster(), and processData().

AtomIDList::iterator GlobalMaster::forceIdEnd
protected

Definition at line 169 of file GlobalMaster.h.

Referenced by getForceIdEnd(), GlobalMaster(), and processData().

BigRealList GlobalMaster::gridobjForces
protected

Definition at line 187 of file GlobalMaster.h.

Referenced by check(), gridObjForces(), and modifyGridObjForces().

IntList::iterator GlobalMaster::gridObjIndexBegin
protected

Definition at line 157 of file GlobalMaster.h.

Referenced by getGridObjIndexBegin(), and processData().

IntList::iterator GlobalMaster::gridObjIndexEnd
protected

Definition at line 158 of file GlobalMaster.h.

Referenced by getGridObjIndexEnd(), and processData().

BigRealList::iterator GlobalMaster::gridObjValueBegin
protected

Definition at line 159 of file GlobalMaster.h.

Referenced by getGridObjValueBegin(), GlobalMaster(), and processData().

BigRealList::iterator GlobalMaster::gridObjValueEnd
protected

Definition at line 160 of file GlobalMaster.h.

Referenced by getGridObjValueEnd(), GlobalMaster(), and processData().

BigRealList::iterator GlobalMaster::groupMassBegin
protected

Definition at line 153 of file GlobalMaster.h.

Referenced by check(), getGroupMassBegin(), GlobalMaster(), and processData().

BigRealList::iterator GlobalMaster::groupMassEnd
protected

Definition at line 154 of file GlobalMaster.h.

Referenced by check(), getGroupMassEnd(), GlobalMaster(), and processData().

PositionList::iterator GlobalMaster::groupPositionBegin
protected

Definition at line 151 of file GlobalMaster.h.

Referenced by getGroupPositionBegin(), GlobalMaster(), and processData().

PositionList::iterator GlobalMaster::groupPositionEnd
protected

Definition at line 152 of file GlobalMaster.h.

Referenced by getGroupPositionEnd(), GlobalMaster(), and processData().

ForceList::iterator GlobalMaster::groupTotalForceBegin
protected

Definition at line 155 of file GlobalMaster.h.

Referenced by getGroupTotalForceBegin(), and processData().

ForceList::iterator GlobalMaster::groupTotalForceEnd
protected

Definition at line 156 of file GlobalMaster.h.

Referenced by getGroupTotalForceEnd(), and processData().

ForceList GlobalMaster::grpForces
protected

Definition at line 183 of file GlobalMaster.h.

Referenced by check(), groupForces(), and modifyGroupForces().

AtomIDList::iterator GlobalMaster::lastAtomsForcedBegin
protected

Definition at line 163 of file GlobalMaster.h.

Referenced by getLastAtomsForcedBegin(), GlobalMaster(), and processData().

AtomIDList::iterator GlobalMaster::lastAtomsForcedEnd
protected

Definition at line 165 of file GlobalMaster.h.

Referenced by getLastAtomsForcedEnd(), GlobalMaster(), and processData().

ForceList::iterator GlobalMaster::lastForcesBegin
protected

Definition at line 164 of file GlobalMaster.h.

Referenced by getLastForcesBegin(), GlobalMaster(), and processData().

const Lattice* GlobalMaster::lattice
protected
int GlobalMaster::old_num_groups_requested

Definition at line 56 of file GlobalMaster.h.

Referenced by GlobalMaster().

AtomIDList GlobalMaster::reqAtoms
protected

Definition at line 175 of file GlobalMaster.h.

Referenced by modifyRequestedAtoms(), and requestedAtoms().

bool GlobalMaster::reqAtomsChanged
protected

Definition at line 174 of file GlobalMaster.h.

Referenced by changedAtoms(), clearChanged(), and modifyRequestedAtoms().

IntList GlobalMaster::reqGridObjs
protected

Definition at line 186 of file GlobalMaster.h.

Referenced by check(), modifyRequestedGridObjects(), and requestedGridObjs().

bool GlobalMaster::reqGridObjsChanged
protected

Definition at line 185 of file GlobalMaster.h.

Referenced by changedGridObjs(), clearChanged(), and modifyRequestedGridObjects().

ResizeArray<AtomIDList> GlobalMaster::reqGroups
protected

Definition at line 182 of file GlobalMaster.h.

Referenced by modifyRequestedGroups(), and requestedGroups().

bool GlobalMaster::reqGroupsChanged
protected

Definition at line 181 of file GlobalMaster.h.

Referenced by changedGroups(), clearChanged(), and modifyRequestedGroups().

int GlobalMaster::step
ForceList::iterator GlobalMaster::totalForceBegin
protected

Definition at line 170 of file GlobalMaster.h.

Referenced by getTotalForce(), GlobalMaster(), and processData().

bool GlobalMaster::totalForceRequested
protected

Definition at line 132 of file GlobalMaster.h.

Referenced by GlobalMaster(), requestedTotalForces(), and requestTotalForce().


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