void UpdateAI(const uint32 diff)
{
if (uiRenew_timer <= diff)
{
Shout();
DoCast(me, SPELL_RENEW);
uiRenew_timer = 1000 + rand()%5000;
} else uiRenew_timer -= diff;
if (uiInquisitor_Penance_timer <= diff)
{
Shout();
DoCast(me->getVictim(), SPELL_INQUISITOR_PENANCE);
uiInquisitor_Penance_timer = 2000 + rand()%5000;
} else uiInquisitor_Penance_timer -= diff;
if (uiValroth_Smite_timer <= diff)
{
Shout();
DoCast(me->getVictim(), SPELL_VALROTH_SMITE);
uiValroth_Smite_timer = 1000 + rand()%5000;
} else uiValroth_Smite_timer -= diff;
DoMeleeAttackIfReady();
}
void UpdateAI(const uint32 diff)
{
if (Renew_timer <= diff)
{
Shout();
DoCast(me, SPELL_RENEW);
Renew_timer = urand(1000, 6000);
} else Renew_timer -= diff;
if (Inquisitor_Penance_timer <= diff)
{
Shout();
DoCast(me->getVictim(), SPELL_INQUISITOR_PENANCE);
Inquisitor_Penance_timer = urand(2000, 7000);
} else Inquisitor_Penance_timer -= diff;
if (Valroth_Smite_timer <= diff)
{
Shout();
DoCast(me->getVictim(), SPELL_VALROTH_SMITE);
Valroth_Smite_timer = urand(1000, 6000);
} else Valroth_Smite_timer -= diff;
DoMeleeAttackIfReady();
}
void UpdateAI(uint32 diff) override
{
if (uiRenew_timer <= diff)
{
Shout();
DoCast(me, SPELL_RENEW);
uiRenew_timer = urand(1000, 6000);
} else uiRenew_timer -= diff;
if (uiInquisitor_Penance_timer <= diff)
{
Shout();
DoCastVictim(SPELL_INQUISITOR_PENANCE);
uiInquisitor_Penance_timer = urand(2000, 7000);
} else uiInquisitor_Penance_timer -= diff;
if (uiValroth_Smite_timer <= diff)
{
Shout();
DoCastVictim(SPELL_VALROTH_SMITE);
uiValroth_Smite_timer = urand(1000, 6000);
} else uiValroth_Smite_timer -= diff;
DoMeleeAttackIfReady();
}
Forces::~Forces(){
Shout("Freeing");
fclose(StatFile1);
fclose(StatFile2);
Shout("Freeing/md: forces domain decomposition");
if(VAR_IF_TYPE(SysAlloc,ALL_FORCES)){
delete [] Fm;
}
if(VAR_IF_TYPE(SysAlloc,ALL_MD)){
delete Pc;
}
if(VAR_IF_TYPE(SysAlloc,ALL_MC)){
delete Pc;
delete [] OldNrgBead;
delete [] OldNrgCh;
for(int p=0;p<pNPCh();p++){
delete [] OldPos[p];
}
delete [] OldPos;
}
if(VAR_IF_TYPE(SysAlloc,ALL_BIAS)){
for(int t=0;t<NTrialBias;t++){
delete [] BondPosBias[t];
}
delete [] BondPosBias;
delete [] CumProbBias;
}
if(VAR_IF_TYPE(SysAlloc,ALL_SPLINE)){
free(Pl);
}
if(VAR_IF_TYPE(SysAlloc,ALL_DENS)){
free(LocDens2);
free(LocDens3);
free(Dens2);
free(Dens3);
}
if(VAR_IF_TYPE(SysShape,SYS_ROD)){
delete IntMatrix;
}
if(VAR_IF_TYPE(SysShape,SYS_2D)){
delete IntMatrix;
}
if(VAR_IF_TYPE(SysShape,SYS_LEAVES)){
delete IntMatrix;
}
#ifdef __glut_h__
free(Cylinder);
#endif
}
void Forces::InitConst(){
Shout("Init constants");
NEdge = 80+1;//NInEdge;
Dx = 1./(double)(NEdge-1);
Kf.El[0] = 11.;//2.*NEdge/10.;//Elastic coupling
Kf.El[1] = 11.;//Elastic coupling
Kf.El[2] = 11.;//Elastic coupling
Kf.Lap = 20.*pow(Dx,2.);//bending rigidity
Kf.SLap = 0.;//.015*pow(Dx,2.);//Surface tension
Kf.Ext = 1.;
Kf.LJ = 1.;
Kf.LJMin = .5;
Kf.CutOff2 = 1.;
Kf.Cont = 0.;//.001;
Kf.Elong[0] = 0.1;
Kf.Elong[1] = 0.1;
Kf.Elong[2] = 0.1;
Kf.ForThr = 100.;
IntMax = 100;
IncrDist = 0.01;
IfInterp=FIT_FORTH;
IfFillMatrix=1;
Nano->Rad = .05;
Nano->Height = .3;
ChemPotId = 0.;
ChemPotEx = 0.;
Nano->Pos[0] = 0.;
Nano->Pos[1] = 0.;
Nano->Pos[2] = .5;
BoundCond[0] = 1;BoundCond[1] = 1;
BoundCond[2] = 1;BoundCond[3] = 1;
BoundCond[4] = 1;BoundCond[5] = 1;
PeriodicImage[0] = 1;PeriodicImage[1] = 1;PeriodicImage[2] = 1;
Time = 0.;
NUpdate = 100;
NWrite = 1000;
NBin = 100;
NTrialBias = 10;
// GaussVar = sqrt(1./pkSpr());
ThermMode = THERM_LANG;
CalcMode = CALC_LJ39;
// Part2Move = NEdge/2+NEdge;
#ifdef __glut_h__
NSpline = 100;
IfSphere = 0;
IfLine = 1;
IfSpline = 0;
NShow = 1;
IfMovie=0;
Frame = 0;
IfExt = 0;
IfRot = 0;
BeadType = 0;
#endif
IfExit = 0;
IfNano = 0;
DynFlag = 0;
SetNBlock(1);
}
void Forces::PrepareParallel(int argc,char **argv){
#ifdef OMPI_MPI_H
Shout("Preparing parallelisation");
MPI_Init(&argc,&argv);
int Rank=0,Size=0;
MPI_Comm_rank(MPI_COMM_WORLD, &Rank);
MPI_Comm_size(MPI_COMM_WORLD, &Size);
int Partition = (int)(argc/(double)Size);
NFile[0] = Partition*Rank;
NFile[1] = Partition*(Rank+1);
if(Rank==Size-1) NFile[1] += argc%Size;
Proc = new SingProc(Size,Rank);
#endif
}
Forces::Forces(int argc,char **argv,char *ConfF,char *Snapshot){
Shout("constructor with intial configuration");
InitConst();
if(ReadConfDinamica(ConfF)){
Dx = 1./(double)(NEdge-1);
}
Open(Snapshot,BF_PART);
if(VAR_IF_TYPE(SysShape,SYS_LEAVES)) IfNano = 2;
if(VAR_IF_TYPE(SysShape,SYS_PORE)) IfNano = 2;
AllocMethod();
PrepareParallel(argc,argv);
PrepareSys();
//Interp();
}
void Forces::AllocMethod(){
Shout("Allocation");
StatFile1 = fopen("StatDyn1.dat","w");
StatFile2 = fopen("StatDyn2.dat","w");
ChooseCalcMode(CalcMode);
ChoosePot(CalcMode);
ChooseThermostat(ThermMode);
double Edge[3] = {pEdge(0),pEdge(1),pEdge(2)};
double Pos[3];
//Pc->PrintCells();
//CheckPairList();
SetDeltat(Deltat);
if(VAR_IF_TYPE(SysShape,SYS_MD)){
Shout("Allocating/md: forces, domain decomposition");
Fm = (FORCES *)calloc(pNAllocP(),sizeof(FORCES));
VAR_ADD_TYPE(SysAlloc,ALL_MD);
VAR_ADD_TYPE(SysAlloc,ALL_FORCES);
Pc = new DomDec(Edge,pNPart(),sqrt(Kf.CutOff2));
for(int p=0;p<pNPart();p++){pPos(p,Pos);Pc->AddPart(p,Pos);}
}
if(VAR_IF_TYPE(SysShape,SYS_ROD)){
Shout("Allocating/rod: forces");
Fm = (FORCES *)calloc(pNAllocP(),sizeof(FORCES));
VAR_ADD_TYPE(SysAlloc,ALL_FORCES);
}
else if(VAR_IF_TYPE(SysShape,SYS_MC)){
Shout("Allocating/mc: domain decomposition old chain positions, old energies for particles and chains, first bead distribution, bias (cumulative probabilities and bead positions)");
Pc = new DomDec(Edge,pNPart(),sqrt(Kf.CutOff2));
double Pos[3];
for(int p=0;p<pNPart();p++){pPos(p,Pos);Pc->AddPart(p,Pos);}
//Pc->PrintCells();
if(VAR_IF_TYPE(CalcMode,CALC_NVT)){
OldNrgBead = new double[3*pNAllocP()];
if(!OldNrgBead){
printf("Could not allocate OldNrgPm \n");
exit(1);
}
}
OldNrgCh = new double[3*pNAllocC()];
FirstBeadDistr = new double[NBin];
if(!OldNrgCh){
printf("Could not allocate OldNrgCh\n");
exit(1);
}
OldPos = (double **)calloc(pNPCh(),sizeof(double));
if( !OldPos){
printf("Could not allocate OldPos\n");
exit(1);
}
for(int p=0;p<pNPCh();p++){
OldPos[p] = (double *)calloc(3,sizeof(double));
}
CumProbBias = new double[NTrialBias];
BondPosBias = new double*[NTrialBias];
for(int t=0;t<NTrialBias;t++){
BondPosBias[t] = new double[3];
}
VAR_ADD_TYPE(SysAlloc,ALL_MC);
VAR_ADD_TYPE(SysAlloc,ALL_BIAS);
GaussVar = sqrt(pReOverCutOff()/(3.*(pNPCh()-1)))/2.;
GaussVar = sqrt(1./pkSpr());
}
else if(VAR_IF_TYPE(SysShape,SYS_ELECTRO)){
Shout("Allocating/mc: domain decomposition old chain positions, old energies for particles and chains, first bead distribution, bias (cumulative probabilities and bead positions)");
Pc = new DomDec(Edge,pNPart(),sqrt(Kf.CutOff2));
double Pos[3];
for(int p=0;p<pNPart();p++){pPos(p,Pos);Pc->AddPart(p,Pos);}
//Pc->PrintCells();
if(VAR_IF_TYPE(CalcMode,CALC_NVT)){
OldNrgBead = new double[3*pNAllocP()];
if(!OldNrgBead){
printf("Could not allocate OldNrgPm \n");
exit(1);
}
}
OldNrgCh = new double[3*pNAllocC()];
FirstBeadDistr = new double[NBin];
if(!OldNrgCh){
printf("Could not allocate OldNrgCh\n");
exit(1);
}
OldPos = (double **)calloc(pNPCh(),sizeof(double));
if( !OldPos){
printf("Could not allocate OldPos\n");
exit(1);
}
for(int p=0;p<pNPCh();p++){
OldPos[p] = (double *)calloc(3,sizeof(double));
}
CumProbBias = new double[NTrialBias];
BondPosBias = new double*[NTrialBias];
for(int t=0;t<NTrialBias;t++){
BondPosBias[t] = new double[3];
}
VAR_ADD_TYPE(SysAlloc,ALL_MC);
VAR_ADD_TYPE(SysAlloc,ALL_BIAS);
}
if(VAR_IF_TYPE(SysShape,SYS_1D) || VAR_IF_TYPE(SysShape,SYS_TRIAL)){
Shout("Allocating/splines");
Pl = (PART *)calloc(NSpline,sizeof(PART));
VAR_ADD_TYPE(SysAlloc,ALL_SPLINE);
}
if(VAR_IF_TYPE(CalcMode,CALC_DENS)){
Shout("Allocating/particle densities, sum of local densities");
LocDens2 = (double *)calloc(pNPCh()*pNType(),sizeof(double));
LocDens3 = (double *)calloc(pNPCh()*pNType(),sizeof(double));
Dens2 = (double *)calloc(pNAllocP()*pNType(),sizeof(double));
Dens3 = (double *)calloc(pNAllocP()*pNType(),sizeof(double));
if( !Dens2 || !Dens3){
printf("Could not allocate Dens2 Dens3\n");
exit(1);
}
VAR_ADD_TYPE(SysAlloc,ALL_DENS);
}
#ifdef __glut_h__
Cylinder = (GLuint *)calloc(pNNano(),sizeof(GLuint));
#endif
ChemPotId = log(NChemPotId/pVol());
}
void Forces::PrepareSys(){
Shout("Preparing system");
OldNrgSys = 0.;
DefNanoForceParam();
/*calculate the energies per chain or per particle for
the calculation of the MC.
*/
if(VAR_IF_TYPE(SysShape,SYS_MC)){
if(VAR_IF_TYPE(SysAlloc,ALL_DENS)){
Shout("Preparing system/adding densities\n");
OldNrgSys = DensFuncNrgSys();
ChemPotEx += NrgPBead;
if(VAR_IF_TYPE(CalcMode,CALC_NcVT)){
//CalcTotNrgCh();
}
if(VAR_IF_TYPE(CalcMode,CALC_NVT)){
;//CalcTotNrgBead();
}
if(VAR_IF_TYPE(CalcMode,CALC_mcVT)){
if(!VAR_IF_TYPE(CalcMode,CALC_CONF_BIAS))
;//CalcTotNrgCh();
}
}
//defining all the allocated chains
for(int p=0;p<pNAllocP();p++){
int c = (int)(p/(double)pNPCh());
Pm[p].CId = c;
Pm[p].Typ = 0;
if( p%pNPCh() >= Block[0].Asym ) Pm[p].Typ = 1;
if( p%pNPCh() == pNPCh() - 1) continue;
Ln[p].NLink = 1;
Ln[p].Link[0] = p+1;
}
}
if(VAR_IF_TYPE(SysShape,SYS_ELECTRO)){
for(int p=0;p<NEdge;p++){
Pm[p].Typ = 2;
Pm[p].Idx = p;
Pm[p].CId = p;
Ln[p].NLink = 0;
SetBkf(p);
}
for(int p=NEdge;p<NEdge+NSpline;p++){
Pm[p].Typ = 0;
Pm[p].Idx = p;
Pm[p].CId = NEdge;
Ln[p].NLink = 1;
Ln[p].Link[0] = p+1;
if(p==NEdge+NSpline-1) Ln[p].NLink = 0;
SetBkf(p);
}
}
if(VAR_IF_TYPE(SysShape,SYS_MD)){
Shout("Preparing system/calculating forces\n");
OldNrgSys = SumForcesMD();
}
else if(VAR_IF_TYPE(SysShape,SYS_ROD)){
IntMatrix = new Matrice(pNPart(),pNPart());
}
else if(VAR_IF_TYPE(SysShape,SYS_LEAVES)){
IntMatrix = new Matrice(pNPCh(),pNPCh());
}
else if(VAR_IF_TYPE(SysShape,SYS_2D)){
IntMatrix = new Matrice(pNPart(),pNPart());
}
/*for the chemical potential, to avoid the calculation of
large exponential */
NrgPBead = 0.;//2.*OldNrgSys/(double)pNPart();
Shout("Prepared");
}
Forces::Forces(int argc,char **argv,int NInEdge,char *ConfFileExt){
Shout("Constructor/no starting configuration");
InitConst();
sprintf(ConfFile,"%s",ConfFileExt);
char ConfF[40];
sprintf(ConfF,ConfFile);
if(ReadConfDinamica(ConfF)){
Dx = 1./(double)(NEdge-1);
}
if(VAR_IF_TYPE(SysShape,SYS_2D)){
nEdge[0] = NEdge;
double Ratio = pEdge(1)*pInvEdge(0);
nEdge[1] = (int)(nEdge[0]*Ratio + 0.0001);
for(int i=0;;i++){
if((int)(nEdge[1]/Ratio) == nEdge[0]) break;
nEdge[0]++;
nEdge[1] = (int)(nEdge[0]*Ratio + 0.0001);
printf("using: nEdge[0] %d nEdge[1] %d\n",nEdge[0],nEdge[1]);
if(i>=10){
printf("Could not find the appropriate border partition %d %d\n",nEdge[0],nEdge[1]);
exit(0);
}
}
SetNLink(4);
ReSetNPart(nEdge[0]*nEdge[1]);
ReSetNChain(nEdge[1]);
SetNPCh(nEdge[0]);
}
else if(VAR_IF_TYPE(SysShape,SYS_3D)){
SetNLink(6);
ReSetNChain(NEdge*NEdge);
ReSetNPart(NEdge*NEdge*NEdge);
}
else if(VAR_IF_TYPE(SysShape,SYS_ROD)){
SetNLink(1);
ReSetNChain(1);
ReSetNPart(NEdge);
}
else if(VAR_IF_TYPE(SysShape,SYS_STALK)){
SetNLink(3);
ReSetNPart(4*NEdge);
ReSetNChain(4);
// Kf.El[0] *= Gen->NPart;
}
else if(VAR_IF_TYPE(SysShape,SYS_LEAVES)){
SetNLink(3);
ReSetNPart(NEdge);
ReSetNChain(1);
// Kf.El[0] *= Gen->NPart;
}
else if(VAR_IF_TYPE(SysShape,SYS_PORE)){
SetNLink(3);
ReSetNPart(NEdge);
ReSetNChain(1);
}
else if(VAR_IF_TYPE(SysShape,SYS_1D)){
SetNLink(2);
ReSetNPart(NEdge);
ReSetNChain(1);
}
else if(VAR_IF_TYPE(SysShape,SYS_RIGID)){
ReSetNPart(0);
SetNLink(0);
}
else if(VAR_IF_TYPE(SysShape,SYS_TRIAL)){
ReSetNPart(3*3*3);
SetNLink(0);
ReSetNChain(1);
}
else if(VAR_IF_TYPE(SysShape,SYS_MD)){
SetNLink(0);
ReSetNPart(NEdge);
ReSetNChain(1);
}
else if(VAR_IF_TYPE(SysShape,SYS_MC)){
SetNLink(0);
ReSetNPart(NEdge);
ReSetNChain(1);
}
else if(VAR_IF_TYPE(SysShape,SYS_ELECTRO)){
SetNLink(4);
ReSetNPart(NEdge+NSpline);
ReSetNChain(1);
}
ReSetNPCh(pNPart()/pNChain());
//SetNPCh(NEdge);
SetDeltat(Deltat);
SetStep(0);
SetNType(2);
CreateInitial();
{
MInt = new MatInt(3,3);
MInt->SetCoeff(-24.33,0,0);
MInt->SetCoeff(-7.22,0,1);
MInt->SetCoeff(-24.33,0,2);
MInt->SetCoeff(-0.1,1,1);
MInt->SetCoeff(-7.22,1,2);
MInt->SetCoeff(0.,2,2);
MInt->SetCoeff(3.,0,0,0);
MInt->SetCoeff(3.,0,0,1);
MInt->SetCoeff(3.,0,0,2);
MInt->SetCoeff(3.,0,1,1);
MInt->SetCoeff(3.,0,1,2);
MInt->SetCoeff(3.,0,2,2);
MInt->SetCoeff(0.,1,1,1);
MInt->SetCoeff(3.,1,1,2);
MInt->SetCoeff(3.,1,2,2);
MInt->SetCoeff(0.,2,2,2);
}
AllocMethod();
PrepareSys();
PrepareParallel(argc,argv);
if(VAR_IF_TYPE(SysShape,SYS_LEAVES)) IfNano = 2;
if(VAR_IF_TYPE(SysShape,SYS_PORE)) IfNano = 2;
if(VAR_IF_TYPE(SysShape,SYS_ELECTRO)){
Pm[NEdge].Typ = 2;
Pm[NEdge+1].Typ = 2;
}
//Pc->PrintCells();
//for(int p=0;p<pNPart();p++) CheckDomDec(p);
//Interp();
}
