86 |
|
int useGB; |
87 |
|
int useEAM; |
88 |
|
|
89 |
+ |
bool useInitXSstate; |
90 |
+ |
double orthoTolerance; |
91 |
|
|
92 |
|
double dt, run_time; // the time step and total time |
93 |
|
double sampleTime, statusTime; // the position and energy dump frequencies |
122 |
|
|
123 |
|
// sets the internal function pointer to fortran. |
124 |
|
|
125 |
< |
void setInternal( void (*fSetup) setFortranSimList, |
126 |
< |
void (*fBox) setFortranBoxList, |
127 |
< |
void (*fCut) notifyFortranCutOffList ){ |
125 |
> |
void setInternal( setFortranSim_TD fSetup, |
126 |
> |
setFortranBox_TD fBox, |
127 |
> |
notifyFortranCutOff_TD fCut){ |
128 |
|
setFsimulation = fSetup; |
129 |
|
setFortranBoxSize = fBox; |
130 |
|
notifyFortranCutOffs = fCut; |
139 |
|
void getBoxM( double theBox[3][3] ); |
140 |
|
void scaleBox( double scale ); |
141 |
|
|
142 |
< |
void setRcut( double theRcut ); |
143 |
< |
void setEcr( double theEcr ); |
144 |
< |
void setEcr( double theEcr, double theEst ); |
142 |
> |
void setDefaultRcut( double theRcut ); |
143 |
> |
void setDefaultEcr( double theEcr ); |
144 |
> |
void setDefaultEcr( double theEcr, double theEst ); |
145 |
> |
void checkCutOffs( void ); |
146 |
|
|
147 |
|
double getRcut( void ) { return rCut; } |
148 |
|
double getRlist( void ) { return rList; } |
183 |
|
|
184 |
|
SimState* myConfiguration; |
185 |
|
|
186 |
< |
double origRcut, origEcr; |
184 |
< |
int boxIsInit, haveOrigRcut, haveOrigEcr; |
186 |
> |
int boxIsInit, haveRcut, haveEcr; |
187 |
|
|
186 |
– |
double oldEcr; |
187 |
– |
double oldRcut; |
188 |
– |
|
188 |
|
double rList, rCut; // variables for the neighborlist |
189 |
|
double ecr; // the electrostatic cutoff radius |
190 |
|
double est; // the electrostatic skin thickness |
193 |
|
double distXY; |
194 |
|
double distYZ; |
195 |
|
double distZX; |
196 |
+ |
|
197 |
+ |
|
198 |
|
|
199 |
|
void calcHmatInv( void ); |
200 |
|
void calcBoxL(); |
201 |
|
double calcMaxCutOff(); |
201 |
– |
void checkCutOffs( void ); |
202 |
|
|
203 |
+ |
|
204 |
|
// private function to initialize the fortran side of the simulation |
205 |
< |
void (*setFsimulation) setFortranSimList; |
205 |
> |
setFortranSim_TD setFsimulation; |
206 |
|
|
207 |
< |
void (*setFortranBoxSize) setFortranBoxList; |
207 |
> |
setFortranBox_TD setFortranBoxSize; |
208 |
|
|
209 |
< |
void (*notifyFortranCutOffs) notifyFortranCutOffList; |
209 |
> |
notifyFortranCutOff_TD notifyFortranCutOffs; |
210 |
|
|
211 |
|
//Addtional Properties of SimInfo |
212 |
|
map<string, GenericData*> properties; |