Allink  v0.1
ForcesTens.cpp
1 #include "Forces.h"
2 void Forces::AllocTens(){
3  if(VAR_IF_TYPE(SysAlloc,ALL_TENS)) return;
4  for(int d=0;d<3;d++){
5  Tens.RefPos[d] = pNanoPos(0,d);//.5*pEdge(d);
6  }
7  Tens.Pre = (double **)calloc(Tens.NComp,sizeof(double));
8  Tens.Dens = (double **)calloc(2,sizeof(double));
9  // 2d
10  if(VAR_IF_TYPE(Tens.CalcMode,CALC_2d)){
11  Tens_Ref = &Forces::TensRefPol;
12  SetEdge(.5*MIN(pEdge(CLat1),pEdge(CLat2)),3);
13  Tens.Edge[0] = pEdge(3);
14  Tens.Edge[1] = pEdge(CNorm);
15  Tens.Edge[2] = 1.;
16  Tens.Wrap[0] = 0;
17  Tens.Wrap[1] = 1;
18  for(int d=0;d<3;d++){
19  Tens.EdgeInv[d] = 1./Tens.Edge[d];
20  }
21  for(int c=0;c<Tens.NComp;c++){
22  Tens.Pre[c] = (double *)calloc(SQR(Tens.NSlab),sizeof(double));
23  }
24  for(int c=0;c<2;c++){
25  Tens.Dens[c] = (double *)calloc(SQR(Tens.NSlab),sizeof(double));
26  }
27  }
28  // 3d
29  if(VAR_IF_TYPE(Tens.CalcMode,CALC_3d)){
30  Tens_Ref = &Forces::TensRefCart;
31  for(int d=0;d<3;d++){
32  Tens.Edge[d] = pEdge(d);
33  Tens.Wrap[d] = 1;
34  Tens.EdgeInv[d] = pInvEdge(d);
35  }
36  for(int c=0;c<Tens.NComp;c++){
37  Tens.Pre[c] = (double *)calloc(CUBE(Tens.NSlab),sizeof(double));
38  }
39  for(int c=0;c<2;c++){
40  Tens.Dens[c] = (double *)calloc(CUBE(Tens.NSlab),sizeof(double));
41  }
42  }
43  VAR_ADD_TYPE(SysAlloc,ALL_TENS);
44 }
45 void Forces::CalcDens(){
46  // 3d
47  if(VAR_IF_TYPE(Tens.CalcMode,CALC_3d)){
48  double PosRel[3];
49  for(int p=0;p<pNPart();p++){
50  for(int d=0;d<3;d++){
51  PosRel[d] = pPos(p,d) - (pEdge(d)*.5 - Tens.RefPos[d]);
52  PosRel[d] -= floor(PosRel[d]*pInvEdge(d))*pEdge(d);
53  }
54  int sx = (int)(PosRel[0]*pInvEdge(0)*Tens.NSlab);
55  int sy = (int)(PosRel[1]*pInvEdge(1)*Tens.NSlab);
56  int sz = (int)(PosRel[2]*pInvEdge(2)*Tens.NSlab);
57  int v = (sx*Tens.NSlab+sy)*Tens.NSlab+sz;
58  int t = pType(p);
59  if(t > 1) continue;
60  Tens.Dens[t][v] += 1.;
61  }
62  }
63  // 2d
64  else if(VAR_IF_TYPE(Tens.CalcMode,CALC_2d)){
65  double PosRel[3];
66  for(int p=0;p<pNPart();p++){
67  PosRel[CLat1] = pPos(p,CLat1) - Tens.RefPos[CLat1];
68  PosRel[CLat2] = pPos(p,CLat2) - Tens.RefPos[CLat2];
69  PosRel[CNorm] = pPos(p,CNorm) + (pEdge(CNorm)*.5 - Tens.RefPos[CNorm]);
70  for(int d=0;d<3;d++){
71  PosRel[d] -= floor(PosRel[d]*pInvEdge(d))*pEdge(d);
72  }
73  int sr = (int)(hypot(PosRel[CLat1],PosRel[CLat2])*Tens.EdgeInv[0]*Tens.NSlab);
74  int sz = (int)(PosRel[CNorm]*pInvEdge(CNorm)*Tens.NSlab);
75  if(sr < 0 || sr >= Tens.NSlab) continue;
76  if(sz < 0 || sz >= Tens.NSlab) continue;
77  int v = (sr*Tens.NSlab+sz);
78  int t = pType(p);
79  if(t > 1) continue;
80  Tens.Dens[t][v] += 1.;
81  //printf("%d %d %d %lf\n",sr,sz,v,Tens.Dens[t][v]);
82  }
83  }
84 }
85 void Forces::CalcTens(){
86  if(!VAR_IF_TYPE(SysAlloc,ALL_FORCES)){
87  printf("Forces not allocated\n");
88  return;
89  }
90  ClearDens();
91  AddDens(0,pNPart());
92  SumDens(0,pNPart());
93  double Dist = 0.;
94  double DistRelBA[4];
95  for(int p=0;p<pNPart();p++){
96  for(int d=0;d<3;d++){
97  Fm[p].Dir[d] = 0.;
98  }
99  }
100  // non bonded
101  double Pos[3];
102  for(int p1=0;p1<pNPart();p1++){
103  for(Pc->SetCurr(p1);Pc->IfCurr();Pc->NextCurr()){
104  int p2 = Pc->p2Curr;
105  if(p2 <= p1) continue;
106  Pc->Dist2Curr(DistRelBA);
107  if(DistRelBA[3] > Kf.CutOff2) continue;
108  double Dist = sqrt(DistRelBA[3]);
109  double Force = 0.;
110  for(int t=0;t<pNType();t++){
111  Force += MInt->Coeff(pType(p1),pType(p2),t)*(Dens3[p1*pNType()+t]+Dens3[p2*pNType()+t]);
112  }
113  Force *= DerWei3(Dist,pWei3Par())*2./3.;
114  Force += DerWei2(Dist,pWei2Par())*MInt->Coeff(pType(p1),pType(p2));
115  SumTens(p1,p2,Force,DistRelBA);
116  Force /= -Dist;
117  SigErr(Force > 5000.,"Forces over the limit %lf\n",Force);
118  for(int d=0;d<3;d++){
119  Fm[p1].Dir[d] += Force*DistRelBA[d];
120  Fm[p2].Dir[d] -= Force*DistRelBA[d];
121  }
122  }
123  }
124  // bonded
125  double DistRelBC[4];
126  double Pre[12];
127  for(int b=0;b<pNBlock();b++){
128  for(int c=0;c<pNChain(b);c++){
129  for(int p=c*pNPCh(b);p<(c+1)*pNPCh(b)-1;p++){
130  TwoPartDist(p+1,p,DistRelBA);
131  double ForceSp = pkSpr()*(1. - pSprRest()/DistRelBA[3]);
132  SumTens(p,p+1,ForceSp,DistRelBA);
133  for(int d=0;d<3;d++){
134  Fm[p].Dir[d] += ForceSp*DistRelBA[d];
135  Fm[p+1].Dir[d] -= ForceSp*DistRelBA[d];
136  }
137  if(p < (c+1)*pNPCh(b)-2){
138  TwoPartDist(p+2,p+1,DistRelBC);
139  double CosAngle = 0.;
140  for(int d=0;d<3;d++){
141  DistRelBA[d] /= DistRelBA[3];
142  DistRelBC[d] /= DistRelBC[3];
143  CosAngle += DistRelBA[d]*DistRelBC[d];
144  }
145  double PreFactBA = pkBen()/DistRelBA[3];
146  double PreFactBC = pkBen()/DistRelBC[3];
147  for(int d=0;d<3;d++){
148  Fm[p+0].Dir[d] += PreFactBA*(DistRelBC[d]-DistRelBA[d]*CosAngle);
149  Fm[p+1].Dir[d] -= PreFactBA*(DistRelBC[d]-DistRelBA[d]*CosAngle);
150  Fm[p+1].Dir[d] += PreFactBC*(DistRelBA[d]-DistRelBC[d]*CosAngle);
151  Fm[p+2].Dir[d] -= PreFactBC*(DistRelBA[d]-DistRelBC[d]*CosAngle);
152  Pre[d ] = DistRelBA[d]*pkBen()*(DistRelBC[d]-DistRelBA[d]*CosAngle);
153  Pre[d+6] = DistRelBC[d]*pkBen()*(DistRelBA[d]-DistRelBC[d]*CosAngle);
154  }
155  Pre[ 3] = DistRelBA[0]*pkBen()*(DistRelBC[1]-DistRelBA[1]*CosAngle);
156  Pre[ 4] = DistRelBA[0]*pkBen()*(DistRelBC[2]-DistRelBA[2]*CosAngle);
157  Pre[ 5] = DistRelBA[1]*pkBen()*(DistRelBC[2]-DistRelBA[2]*CosAngle);
158  Pre[ 9] = DistRelBC[0]*pkBen()*(DistRelBA[1]-DistRelBC[1]*CosAngle);
159  Pre[10] = DistRelBC[0]*pkBen()*(DistRelBA[2]-DistRelBC[2]*CosAngle);
160  Pre[11] = DistRelBC[1]*pkBen()*(DistRelBA[2]-DistRelBC[2]*CosAngle);
161  SumTens(p,p+1,Pre);
162  SumTens(p+1,p+2,Pre+6);
163  }
164  }
165  }
166  }
167  return;
168  //external
169  double Pot[3];
170  double PosBf[3];
171  double dr[4];
172  double NPos[3];
173  for(int n=0;n<pNNano();n++){
174  Point2Shape(Nano[n].Shape);
175  for(int p=0;p<pNPart();p++){
176  pPos(p,Pos);
177  double Dr2 = NanoDist2(Pos,n);
178  double InvDist = 1./Dr2;
179  double Cons = Potential(Dr2,0,pType(p),Pot);
180  for(int d=0;d<3;d++){
181  dr[d] = Nano[n].Pos[d] - pPos(p,d);
182  if(dr[d] > .5*pInvEdge(d)) dr[d] -= pEdge(d);
183  if(dr[d] < -.5*pInvEdge(d)) dr[d] += pEdge(d);
184  }
185  double Norm = SQR(Nano[n].Rad)/(SQR(dr[0]) + SQR(dr[1]) + SQR(dr[2]));
186  Norm = sqrt(Norm);
187  for(int d=0;d<3;d++){
188  NPos[d] = NPos[d] + dr[d]*Norm;
189  Fm[p].Dir[d] += Cons*dr[d]*InvDist;
190  Pre[d ] = Cons*dr[d]*dr[d]*InvDist;
191  }
192  Pre[3] = Cons*dr[0]*dr[1]*InvDist;
193  Pre[4] = Cons*dr[0]*dr[2]*InvDist;
194  Pre[5] = Cons*dr[1]*dr[2]*InvDist;
195  SumTens(NPos,Pos,Pre);
196  }
197  }
198 }
199 double Forces::TensRefCart(double *Pos1,double *Pos2,double *PosP1,double *PosP2){
200  for(int d=0;d<3;d++){
201  PosP1[d] = Pos1[d] - (pEdge(d)*.5 - Tens.RefPos[d]);
202  PosP2[d] = Pos2[d] - (pEdge(d)*.5 - Tens.RefPos[d]);
203  PosP1[d] -= floor(PosP1[d]*pInvEdge(d))*pEdge(d);
204  PosP2[d] -= floor(PosP2[d]*pInvEdge(d))*pEdge(d);
205  }
206 }
207 double Forces::TensRefPol(double *PosO1,double *PosO2,double *PosP1,double *PosP2){
208  double Pos1[2] = {PosO1[CLat1]-Tens.RefPos[CLat1],PosO1[CLat2]-Tens.RefPos[CLat2]};
209  double Pos2[2] = {PosO2[CLat1]-Tens.RefPos[CLat1],PosO2[CLat2]-Tens.RefPos[CLat2]};
210  for(int d=0;d<2;d++){
211  Pos1[d] -= floor(Pos1[d]*pInvEdge(d) + .5)*pEdge(d);
212  Pos2[d] -= floor(Pos2[d]*pInvEdge(d) + .5)*pEdge(d);
213  }
214  PosP1[0] = hypot(Pos1[0],Pos1[1]);
215  PosP2[0] = hypot(Pos2[0],Pos2[1]);
216  PosP1[1] = PosO1[CNorm] + (pEdge(CNorm)*.5 - Tens.RefPos[CNorm]);
217  PosP2[1] = PosO2[CNorm] + (pEdge(CNorm)*.5 - Tens.RefPos[CNorm]);
218  for(int d=1;d<2;d++){
219  PosP1[d] -= floor(PosP1[d]*Tens.EdgeInv[d])*Tens.Edge[d];
220  PosP2[d] -= floor(PosP2[d]*Tens.EdgeInv[d])*Tens.Edge[d];
221  }
222  //printf("%d %d %lf %lf %lf %lf \n",p1,p2,PosP1[0],PosP1[1],PosP2[0],PosP2[0]);
223 }
224 void Forces::SumTens(int p1,int p2,double *Pre){
225  SumTens(Pm[p1].Pos,Pm[p2].Pos,Pre);
226 }
227 void Forces::SumTens(double *Pos1,double *Pos2,double *Pre){
228  double PosP1[3];
229  double PosP2[3];
230  TensRef(Pos1,Pos2,PosP1,PosP2);
231  int NPoint = 100;
232  double PointInv = 1./(double)NPoint;
233  double Deltav[3];
234  double Pos[3];
235  int vCurr[3];
236  for(int d=0;d<Tens.NDim;d++){
237  // starts from the smallest position
238  Pos[d] = PosP1[d] < PosP2[d] ? PosP1[d] : PosP2[d];
239  Deltav[d] = fabs((PosP2[d]-PosP1[d])*PointInv);
240  // forward/backward?
241  if( fabs(PosP2[d] - PosP1[d]) > Tens.Edge[d]*.5){
242  Deltav[d] = -fabs((MAX(PosP1[d],PosP2[d])-Tens.Edge[d]-Pos[d])*PointInv);
243  }
244  }
245  //printf("%d %d) [%lf %lf] [%lf %lf] (%lf %lf) (%lf %lf)\n",p1,p2,PosP1[0],PosP1[1],PosP2[0],PosP2[1],Deltav[0],Deltav[1],Tens.Edge[0],Tens.Edge[1]);
246  for(int p=0;p<NPoint;p++){
247  for(int d=0;d<Tens.NDim;d++){
248  vCurr[d] = (int)(Pos[d]*Tens.NSlab*Tens.EdgeInv[d]);
249  //assert(vCurr[d] >= 0 && vCurr[d] < Tens.NSlab);
250  if(vCurr[d] < 0 || vCurr[d] >= Tens.NSlab) return;
251  // update the current position forward/backward
252  Pos[d] += Deltav[d];
253  // wrap the position to the other end
254  if(Pos[d] > Tens.Edge[d]){
255  if(!Tens.Wrap[d]) return;
256  Pos[d] -= floor(Pos[d]*Tens.EdgeInv[d])*Tens.Edge[d];
257  }
258  }
259  int vTot = 0;
260  for(int d=0;d<Tens.NDim;d++){
261  vTot += vCurr[d];
262  if(d < Tens.NDim-1)
263  vTot *= Tens.NSlab;
264  }
265  //printf("%d %d %d (%lf %lf) %lf\n",vCurr[0],vCurr[1],vTot,Pos[0],Pos[1],Pre[0]);
266  for(int c=0;c<Tens.NComp;c++){
267  Tens.Pre[c][vTot] += Pre[c]*PointInv;
268  }
269  }
270 }
271 void Forces::SumTens(int p1,int p2,double Force,double *DistRel){
272  if(fabs(Force) < 0.) return;
273  if(fabs(Force) > 5000.) return;
274  double Pre[6];
275  double InvDist = Force/DistRel[3];
276  Pre[0] = DistRel[0]*DistRel[0]*InvDist;
277  Pre[1] = DistRel[1]*DistRel[1]*InvDist;
278  Pre[2] = DistRel[2]*DistRel[2]*InvDist;
279  Pre[3] = DistRel[0]*DistRel[1]*InvDist;
280  Pre[4] = DistRel[0]*DistRel[2]*InvDist;
281  Pre[5] = DistRel[1]*DistRel[2]*InvDist;
282  SumTens(p1,p2,Pre);
283 }
284 void Forces::WriteTens2d(FILE *FWrite,int Comp,double InvNFile){
285  int link[4] = {0,0,0,0};
286  fprintf(FWrite,"# l(%.1f %.1f %.1f) r(%.2f %.2f %.2f) v[%d] d[color]\n",Tens.Edge[0],Tens.Edge[1],1.,Tens.RefPos[0],Tens.RefPos[1],Tens.RefPos[2],Tens.NSlab);
287  double *VolContr = (double *)calloc(Tens.NSlab,sizeof(double));
288  VolumeCircSlab(VolContr,Tens.NSlab);
289  for(int sr=1,p=0,c=0;sr<Tens.NSlab;sr++){
290  double r = sr*Tens.Edge[0]/(double)Tens.NSlab;
291  for(int sz=0;sz<Tens.NSlab;sz++){
292  double z = sz*Tens.Edge[1]/(double)Tens.NSlab;
293  int v = sr*Tens.NSlab+sz;
294  if(Tens.Dens[0][v] <= 0. && Tens.Dens[1][v] <= 0. && fabs(Tens.Pre[Comp][v]) <= 0.) continue;
295  double Press = -Tens.Pre[Comp][v]*InvNFile/VolContr[sr];
296  double Dens1 = Tens.Dens[0][v]*InvNFile/VolContr[sr];
297  double Dens2 = Tens.Dens[1][v]*InvNFile/VolContr[sr];
298  fprintf(FWrite,"{x(%.3f %.3f %.3f) v( %lf %.2f %.2f)}\n",r,z,0.,Press,Dens1,Dens2);continue;
299  link[0] = (sr+0)*Tens.NSlab+(sz+0);
300  link[1] = (sr+0)*Tens.NSlab+(sz+1);
301  link[2] = (sr+1)*Tens.NSlab+(sz+0);
302  link[3] = (sr+1)*Tens.NSlab+(sz+1);
303  for(int lx=0;lx<2;lx++){
304  for(int ly=0;ly<2;ly++){
305  int l = 2*lx+ly;
306  int l1 = p + (p+1)%4;
307  int l2 = p + (p+2)%4;
308  int l3 = p + (p+3)%4;
309  fprintf(FWrite,"{t[%d %d %d]",p,c,0);
310  fprintf(FWrite," x(%.3f %.3f %.3f)",r,z,Press);
311  fprintf(FWrite," v( %lf %.2f %.2f)",Press,Dens1,Dens2);
312  // -Tens.Pre[Comp][v]*InvNFile,
313  // Tens.Dens[0][v]*InvNFile,
314  // Tens.Dens[1][v]*InvNFile);
315  fprintf(FWrite," l[%d] l[%d] l[%d]}\n",l1,l2,l3);
316  p++;
317  }
318  }
319  c++;
320  }
321  }
322  //free(VolContr);
323 }
324 void Forces::WriteTens(char *FTens,int Comp,double InvNFile){
325  double InvValues = 1. / Tens.NSlab;
326  double InvVolume = prho()*CUBE(Tens.NSlab)/pVol();
327  if(VAR_IF_TYPE(Tens.CalcMode,CALC_2d)){
328 #ifdef OMPI_MPI_H
329  MPI_Allreduce(MPI_IN_PLACE,Tens.Pre[Comp],SQR(Tens.NSlab),MPI_DOUBLE,MPI_SUM,Proc->CommGrid);
330  for(int t=0;t<2;t++){
331  MPI_Allreduce(MPI_IN_PLACE,Tens.Dens[t],SQR(Tens.NSlab),MPI_DOUBLE,MPI_SUM,Proc->CommGrid);
332  }
333  int Rank=0;
334  MPI_Comm_rank(Proc->CommGrid, &Rank);
335  if(Rank==0){
336 #endif
337  FILE *FWrite = fopen(FTens,"w");
338  WriteTens2d(FWrite,Comp,InvNFile);
339  fclose(FWrite);
340  for(int s=0;s<SQR(Tens.NSlab);s++){
341  Tens.Pre[Comp][s] = 0.;
342  Tens.Dens[0][s] = 0.;
343  Tens.Dens[1][s] = 0.;
344  }
345  #ifdef OMPI_MPI_H
346  }
347  #endif
348  }
349  if(VAR_IF_TYPE(Tens.CalcMode,CALC_3d)){
350 #ifdef OMPI_MPI_H
351  MPI_Allreduce(MPI_IN_PLACE,Tens.Pre[Comp],CUB(Tens.NSlab),MPI_DOUBLE,MPI_SUM,Proc->CommGrid);
352  for(int t=0;t<2;t++){
353  MPI_Allreduce(MPI_IN_PLACE,Tens.Dens[t],CUB(Tens.NSlab),MPI_DOUBLE,MPI_SUM,Proc->CommGrid);
354  }
355  int Rank=0;
356  MPI_Comm_rank(Proc->CommGrid, &Rank);
357  if(Rank==0){
358 #endif
359  FILE *FWrite = fopen(FTens,"w");
360  fprintf(FWrite,"# l(%.1f %.1f %.1f) r(%.2f %.2f %.2f) v[%d] d[color]\n",pEdge(0),pEdge(1),pEdge(2),Tens.RefPos[0],Tens.RefPos[1],Tens.RefPos[2],Tens.NSlab);
361  for(int sx=0;sx<Tens.NSlab;sx++){
362  double x = sx*InvValues*pEdge(CLat1);
363  for(int sy=0;sy<Tens.NSlab;sy++){
364  double y = sy*InvValues*pEdge(CLat2);
365  for(int sz=0;sz<Tens.NSlab;sz++){
366  double z = sz*InvValues*pEdge(CNorm);
367  int v = (sx*Tens.NSlab+sy)*Tens.NSlab+sz;
368  if(Tens.Dens[0][v] <= 0 && Tens.Dens[1][v] <= 0 && ABS(Tens.Pre[Comp][v]) <= 0) continue;
369  fprintf(FWrite,"{x(%.3f %.3f %.3f)",x,y,z);
370  fprintf(FWrite," v( %lf %.2f %.2f)}\n",
371  -Tens.Pre[Comp][v]*InvNFile*InvVolume,
372  Tens.Dens[0][v]*InvNFile*InvVolume,
373  Tens.Dens[1][v]*InvNFile*InvVolume);
374  }
375  }
376  }
377  fclose(FWrite);
378  for(int s=0;s<CUB(Tens.NSlab);s++){
379  Tens.Pre[Comp][s] = 0.;
380  Tens.Dens[0][s] = 0.;
381  Tens.Dens[1][s] = 0.;
382  }
383  }
384 #ifdef OMPI_MPI_H
385  }
386 #endif
387 }
388 
Forces::CalcTens
void CalcTens()
Calculate the forces for the tension profile.
Definition: ForcesTens.cpp:85
Forces::Tens_Ref
TENS_REF Tens_Ref
Pointer to a coordinate distance.
Definition: Forces.h:647
VarData::pkBen
double pkBen()
Bending coupling.
Definition: VarData.h:932
Forces::WriteTens
void WriteTens(char *TFile, int Comp, double InvNFile)
Write the pressure and density profile.
Definition: ForcesTens.cpp:324
VarData::NanoDist2
double NanoDist2(double *Pos, int n)
Pointer to a generic function.
Definition: VarData.h:764
VarData::prho
double prho()
Density coexistence.
Definition: VarData.h:944
TENS::Pre
double ** Pre
Pressure array.
Definition: Forces.h:199
VarData::Nano
NANO * Nano
Extra particle.
Definition: VarData.h:1044
Forces::WriteTens2d
void WriteTens2d(FILE *FWrite, int Comp, double InvNFile)
Write the 2d pressure profile.
Definition: ForcesTens.cpp:284
TENS::NDim
int NDim
of dimensions
Definition: Forces.h:193
VarData::pInvEdge
double pInvEdge(int d)
Inverted xyzr edges of the simulation box.
Definition: VarData.h:920
VarData::pType
int pType(int p)
Return the type.
Definition: VarDataComm.cpp:219
VarData::CLat2
int CLat2
lateral coordinate
Definition: VarData.h:1078
Forces::DerWei2
double DerWei2(const double r, const double b)
Derivative of the quadratic weighting function.
Definition: ForcesForceField.cpp:734
FORCES::Dir
double Dir[3]
Direction.
Definition: Forces.h:178
VarData::pkSpr
double pkSpr()
Spring coupling.
Definition: VarData.h:934
VarData::pSprRest
double pSprRest()
Rest distance of the harmonic potential.
Definition: VarData.h:942
TENS::Wrap
int Wrap[3]
Which coordinate to wrap.
Definition: Forces.h:209
Forces::TensRef
double TensRef(double *Pos1, double *Pos2, double *PosP1, double *PosP2)
Particle positions back folded on the tension reference point.
Definition: Forces.h:649
DdLinkedList::Dist2Curr
void Dist2Curr(double *DistRel)
Retrun the squared current interparticle distance.
Definition: Cubo.cpp:502
Forces::SysAlloc
int SysAlloc
Which arrays are allocated.
Definition: Forces.h:753
VarData::pVol
double pVol()
xyzr edges of the simulation box
Definition: VarData.h:922
Forces::TensRefPol
double TensRefPol(double *Pos1, double *Pos2, double *PosP1, double *PosP2)
Particle positions back folded on the tension reference point (polar coordinates) ...
Definition: ForcesTens.cpp:207
NANO::Pos
double Pos[3]
Position.
Definition: VarData.h:427
TENS::Edge
double Edge[3]
Edges.
Definition: Forces.h:207
VarData::pNanoPos
double pNanoPos(int n, int d)
Return back folded nano position.
Definition: VarDataComm.cpp:225
VarData::pEdge
double pEdge(int d)
xyzr edges of the simulation box
Definition: VarData.h:918
VarData::pNPCh
int pNPCh()
Number of particle per chain.
Definition: VarDataComm.cpp:249
TENS::RefPos
double RefPos[3]
Reference point.
Definition: Forces.h:205
VarData::pWei3Par
double pWei3Par()
Parameter of the third order weighting function.
Definition: VarData.h:950
VarData::TwoPartDist
double TwoPartDist(int p1, int p2, double *RelDist)
Return the relative distance between two particles (wrapped)
Definition: VarDataEl.cpp:419
VarData::pNBlock
int pNBlock()
Number of blocks.
Definition: VarDataComm.cpp:254
Forces::SumTens
void SumTens(int p1, int p2, double Forces, double *DistRel)
Sum the forces on the line joining the points p1 and p2.
Definition: ForcesTens.cpp:271
VarData::MInt
MatInt * MInt
Matrix of the prefactor of the interactions.
Definition: VarData.h:529
Forces::Kf
KFORCES Kf
Prefactor of the forces.
Definition: Forces.h:779
DdLinkedList::NextCurr
void NextCurr()
Increase the iterator to the next couple.
Definition: Cubo.cpp:479
VarData::Point2Shape
void Point2Shape(int iShape)
Point to the shape function.
Definition: VarDataEl.cpp:490
TENS::EdgeInv
double EdgeInv[3]
Inverse of the edges.
Definition: Forces.h:211
VarData::pWei2Par
double pWei2Par()
Parameter of the second order weighting function.
Definition: VarData.h:948
VarData::pNNano
int pNNano()
Number of nanoparticles.
Definition: VarDataComm.cpp:253
MatInt::Coeff
double Coeff(int t1, int t2)
Prefactor of the force.
Definition: VarData.cpp:246
Forces::Potential
double Potential(double Dist, int t1, int t2, double *Pot)
Pointer to a potential.
Definition: Forces.h:504
TENS::CalcMode
int CalcMode
Calculation mode.
Definition: Forces.h:197
TENS::Dens
double ** Dens
Density array.
Definition: Forces.h:201
Forces::ClearDens
void ClearDens()
Set the local densities to zero.
Definition: ForcesCalcEnergies.cpp:401
Forces::AllocTens
void AllocTens()
Alloc the pressure profile.
Definition: ForcesTens.cpp:2
VarData::pNType
int pNType()
of types of the particle
Definition: VarDataComm.cpp:251
TENS::NComp
int NComp
of components
Definition: Forces.h:191
VarData::pPos
double pPos(int p, int d)
Return back folded position.
Definition: VarDataComm.cpp:192
Forces::DerWei3
double DerWei3(const double r, const double a)
Derivative of the cubic weighting function.
Definition: ForcesForceField.cpp:722
VarData::pNChain
int pNChain()
Number of chain.
Definition: VarDataComm.cpp:247
VarData::CLat1
int CLat1
lateral coordinate
Definition: VarData.h:1076
DdLinkedList::IfCurr
int IfCurr()
Tell when the curr loop is over.
Definition: Cubo.cpp:498
KFORCES::CutOff2
double CutOff2
CutOff of the lennard jones.
Definition: Forces.h:165
DomDecBasics::p2Curr
int p2Curr
Current particle.
Definition: Cubo.h:51
Forces::SumDens
double SumDens(int pInit, int pEnd)
Sum the local density for the particles between pInit and pEnd and multiply the factors by the virial...
Definition: ForcesCalcEnergies.cpp:243
TENS::NSlab
int NSlab
of slabs
Definition: Forces.h:195
Forces::CalcDens
void CalcDens()
Calculate the densities.
Definition: ForcesTens.cpp:45
VarData::Pm
PART * Pm
Particle information of all particle.
Definition: VarData.h:1046
Forces::AddDens
int AddDens(int pInit, int pEnd)
Add the densities connected with the particles between pInit and pEnd.
Definition: ForcesCalcEnergies.cpp:218
DdLinkedList::SetCurr
void SetCurr(int p)
Gather information of the neighbouring cells.
Definition: Cubo.cpp:453
Forces::Tens
TENS Tens
Structure for the pressure calculation.
Definition: Forces.h:783
Forces::Pc
DomDec * Pc
Pair list.
Definition: Forces.h:785
VarData::VolumeCircSlab
void VolumeCircSlab(double *VolContr, int NSample)
Fill an array of.
Definition: VarDataProfile.cpp:75
Forces::TensRefCart
double TensRefCart(double *Pos1, double *Pos2, double *PosP1, double *PosP2)
Particle positions back folded on the tension reference point (Cartesian coordinates) ...
Definition: ForcesTens.cpp:199
VarData::SetEdge
void SetEdge(double Val, int d)
Set Edge.
Definition: VarData.h:976
Forces::Fm
FORCES * Fm
Array containing the forces for each particle.
Definition: Forces.h:781
VarData::CNorm
int CNorm
Normal coordinate.
Definition: VarData.h:1074
VarData::pNPart
int pNPart()
Number of particle.
Definition: VarDataComm.cpp:246
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