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Allink
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00001 /*********************************************************************** 00002 VarData: Header file for the VarData class. 00003 Copyright (C) 2008 by Giovanni Marelli <sabeiro@virgilio.it> 00004 00005 00006 This program is free software; you can redistribute it and/or modify 00007 it under the terms of the GNU General Public License as published by 00008 the Free Software Foundation; either version 2 of the License, or 00009 (at your option) any later version. 00010 00011 This program is distributed in the hope that it will be useful, 00012 but WITHOUT ANY WARRANTY; without even the implied warranty of 00013 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00014 GNU General Public License for more details. 00015 00016 You should have received a copy of the GNU General Public License 00017 along with this program; if not, write to the Free Software 00018 Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA 00019 ***********************************************************************/ 00020 #ifndef VARDATA_H 00021 #define VARDATA_H 00022 00023 #include "Matematica.h" 00024 #include <vector> 00025 #include <list> 00026 00027 #ifdef USE_BOOST 00028 #include <boost/iostreams/filtering_stream.hpp> 00029 #include <boost/iostreams/filter/bzip2.hpp> 00030 using namespace boost::iostreams; 00031 #endif 00032 00033 ; 00034 #define CHAIN_IF_TYPE(c,t) ( ((c)&(t))==(t) ) 00035 #define VAR_IF_TYPE(c,t) ( ((c)&(t))==(t) ) 00036 #define VAR_ADD_TYPE(c,t) ( (c)|=(t) ) 00037 #define VAR_REM_TYPE(c,t) ( (c)&=(~t) ) 00038 00039 enum ShiftType{ 00041 SHIFT_NO =0, 00043 SHIFT_CM =1, 00045 SHIFT_NANO =2, 00047 SHIFT_CM_NANO =3, 00048 }; 00050 enum BackFoldType{ 00052 BF_NO =0, 00054 BF_PART =1, 00056 BF_CHAIN =2, 00058 BF_NANO =3, 00060 BF_SKIP =4, 00062 BF_TILT =5, 00063 }; 00065 enum BeadType{ 00067 BEAD_PHOB =0, 00069 BEAD_PHIL =1, 00071 BEAD_OIL =2, 00073 BEAD_NANO , 00075 BEAD_EVERY , 00076 }; 00078 enum ChainType{ 00080 CHAIN_EVERY =0x00000, 00082 CHAIN_POLY =0x00001, 00084 CHAIN_HOMO =0x00002, 00086 CHAIN_ADDED =0x00006, 00088 CHAIN_UP =0x00005, 00090 CHAIN_DOWN =0x00009, 00092 CHAIN_INNER =0x00011, 00094 CHAIN_OUTER =0x00021, 00096 CHAIN_STRETCH =0x00200, 00098 CHAIN_FLABBY =0x00400, 00100 CHAIN_TILTED =0x00800, 00101 }; 00103 enum VarFileFormat{ 00105 VAR_SYS_XVT = 0x0001, 00107 VAR_SYS_TXVL = 0x0002, 00109 VAR_SYS_XYZ = 0x0004, 00111 VAR_SYS_XYZT = 0x0008, 00112 }; 00114 enum VarSysPropr{ 00116 VAR_EDGE = 0x0001, 00118 VAR_PART_ALLOCATED = 0x0002, 00120 VAR_CH_ALLOCATED = 0x0004, 00122 VAR_MEMBRANE = 0x0008, 00124 VAR_OPEN_TRUST = 0x0010, 00126 VAR_LINK_ALLOCATED = 0x0020, 00128 VAR_CHAIN_DEF = 0x0040, 00130 VAR_NBLOCK_ALL = 0x0080, 00131 }; 00133 enum VarCreate{ 00135 VAR_ABSORBING = 0x0001, 00137 VAR_REFLECTING = 0x0002, 00139 VAR_ADDED = 0x0004, 00141 VAR_DISTRIBUTED= 0x0008, 00143 VAR_SOLVENT = 0x0010, 00145 VAR_PLANAR = 0x0020, 00147 VAR_PLANAR_PE = 0x0040, 00149 VAR_TUBE = 0x0080, 00151 VAR_VESICLE = 0x0100, 00153 VAR_COATING = 0x0200, 00155 VAR_TWOTAILS = 0x0400, 00157 VAR_OBSTACLE = 0x0800, 00159 VAR_OPPOSED = 0x0f00, 00160 }; 00162 enum BlockArch{ 00164 ARCH_POINTS = 0x0001, 00166 ARCH_LINES = 0x0002, 00168 ARCH_TWOTAILS = 0x0004, 00170 ARCH_CLUSTER = 0x0008, 00171 }; 00173 enum NanoShape{ 00175 SHAPE_NONE = 0x00001, 00177 SHAPE_SPH = 0x00002, 00179 SHAPE_HEI = 0x00004, 00181 SHAPE_CYL = 0x00008, 00183 SHAPE_TILT = 0x00010, 00185 SHAPE_PILL = 0x00020, 00187 SHAPE_WALL = 0x00040, 00189 SHAPE_PORE = 0x00080, 00191 SHAPE_SMOOTH = 0x00100, 00193 SHAPE_CLUSTER = 0x00200, 00195 SHAPE_EXT = 0x00400, 00197 SHAPE_JANUS = 0x00800, 00199 SHAPE_CLINKS = 0x01000, 00201 SHAPE_STALK = 0x02000, 00203 SHAPE_TIP = 0x04000, 00205 SHAPE_TORUS = 0x08000, 00207 SHAPE_HARM = 0x10000, 00209 SHAPE_UMBR = 0x20000, 00211 SHAPE_BOUND = 0x40000, 00212 }; 00214 typedef struct{ 00216 double Pos[3]; 00218 double Bkf[3]; 00220 double Vel[4]; 00222 int Idx; 00224 int CId; 00226 int Typ; 00227 }PART; 00229 typedef struct{ 00231 int *Link; 00233 int NLink; 00234 }LINKS; 00236 typedef struct{ 00238 double Pos[4]; 00240 double Dir[3]; 00242 double Vel[3]; 00243 // Angle with the normal; 00244 double Angle; 00246 int Type; 00248 int NPCh; 00250 int InitBead; 00252 int EndBead; 00253 }CHAIN; 00255 typedef struct{ 00257 char Name[60]; 00259 int NPCh; 00261 int NPart; 00263 int NChain; 00265 int InitIdx; 00267 int EndIdx; 00269 int Arch; 00271 int nNano; 00273 int Asym; 00274 } BLOCK; 00276 typedef struct{ 00278 char Name[60]; 00280 double Pos[3]; 00282 double Vel[3]; 00284 double Size[3]; 00286 int Topology; 00288 int NPart; 00290 int NChain; 00292 int NPCh; 00294 int InitIdx; 00296 int EndIdx; 00297 } SOFT; 00299 typedef struct{ 00301 double Time; 00303 double Temp; 00305 double Beta; 00307 double Energy[3]; 00309 double Edge[4]; 00311 double InvEdge[4]; 00313 double Cm[3]; 00315 double Vel[4]; 00317 double Pre[3]; 00319 double vBB; 00321 double SurfTens; 00323 double chiN; 00325 double kappaN; 00327 double rho; 00329 double kappaBend; 00331 double kappaSpring; 00333 double SpringRest; 00335 double ReOverCutOff; 00337 double Deltat; 00339 double WFuncStraight2; 00341 double WFuncStraight3; 00343 unsigned long Step; 00345 int NPart; 00347 int NChain; 00349 int NPCh; 00351 int NAllocP; 00353 int NAllocC; 00355 int NType; 00357 int NLink; 00359 int NBlock; 00360 // Number of nanoparticles 00361 int NNano; 00362 }GENERAL; 00364 class Properties{ 00365 public: 00367 Properties(){RePhob=0.;RePhil=0.;VolPhob=0.;VolPhil=0.;FactPhob=0.;FactPhil=0.;GyrPhob=0.;GyrPhil=0.;ChDiff=0.;}; 00369 void Print(){printf("RePhob %lf RePhil %lf\n",RePhob,RePhil); 00370 printf("RadGyrPhob %lf RadGyrPhil %lf\n",GyrPhob,GyrPhil); 00371 printf("StructFactPhob %lf StructFactPhil %lf\n",FactPhob,FactPhil); 00372 printf("VolPhob %lf VolPhil %lf\n",VolPhob,VolPhil); 00373 printf("ChainDiff %lf\n",ChDiff);}; 00375 double RePhob;//End to end distance 00376 double RePhil; 00377 double VolPhob;//volume fraction 00378 double VolPhil; 00379 double FactPhob;//structure factor 00380 double FactPhil; 00381 double GyrPhob;//radius of gyration 00382 double GyrPhil; 00383 double ChDiff;//lateral diffusion of the chains 00384 Properties operator+(const Properties&) const; 00385 Properties operator*(const double&) const; 00386 }; 00388 class MatInt{ 00389 private: 00391 double *IntMatr2; 00393 double *IntMatr3; 00395 int NType; 00397 int NOrd; 00398 public: 00400 MatInt(int NType,int NOrd); 00402 void FillEntries(double *Matr,int Ord); 00404 int IntType(int t1,int t2); 00406 int IntType(int t1,int t2,int t3); 00408 double Coeff(int t1,int t2); 00410 double Coeff(int t1,int t2,int t3); 00412 void SetCoeff(double Co,int t1,int t2); 00414 void SetCoeff(double Co,int t1,int t2,int t3); 00416 void Print(); 00418 int pNType(){return NType;}; 00420 void Rescale(double SFactor,int Order); 00421 }; 00423 typedef struct{ 00425 char ArchFile[60]; 00427 double Pos[3]; 00429 double Bkf[3]; 00431 double Vel[3]; 00433 double Force[3]; 00435 double Axis[3]; 00437 double AMom[3]; 00439 double AMomTemp[3]; 00441 double AVel[3]; 00443 double Mass; 00445 double Rad; 00447 double Hamaker; 00449 double Height; 00451 double Gamma; 00453 double Zeta; 00455 double Viscosity; 00457 double OffSet; 00459 double CutOff; 00461 double Coating; 00463 double BaseLine; 00465 double DistThr; 00467 double ForThr; 00469 double PotThr; 00471 double Area; 00473 int Shape; 00475 int NLink; 00477 int NHeight; 00479 int NCircle; 00481 int nBlock; 00482 }NANO; 00484 typedef struct { 00486 double x[3]; 00487 } XYZ; 00489 typedef struct { 00491 XYZ p[8]; 00493 XYZ n[8]; 00495 double val[8]; 00496 } GRIDCELL; 00498 typedef struct { 00500 XYZ p[3]; 00502 XYZ c; 00504 int v[3]; 00506 XYZ n[3]; 00507 } VAR_TRIANGLE; 00509 typedef struct { 00511 XYZ p[2]; 00513 XYZ c; 00515 int v[2]; 00517 XYZ n[2]; 00518 } VAR_LINE; 00519 //-----------------Class-VarData---------------------------------- 00521 class VarData{ 00522 private: 00524 GENERAL *Gen; 00525 public: 00527 Matematica *Mat; 00529 MatInt *MInt; 00531 VarData(); 00533 ~VarData(); 00534 //-------------------------VarData.cpp------------------- 00536 void VarMessage(const char * s, ...); 00538 bool Open(char *InFile,int BF); 00540 bool OpenRisk(char *InFile,int BF); 00542 bool OpenTrust(char *InFile,int BF); 00544 void AllocPart(); 00546 void AllocChain(); 00548 Properties SysProperties(); 00550 void SysInfo(char *cSystem); 00552 void SysDef(char *cSystem); 00554 char *SysState(); 00556 void SetCoeff(); 00558 void SetCoeff(double *v2,double *v3); 00560 double TwoPartDist(int p1,int p2,double *RelDist); 00562 double TwoPartDist(double *Pos,int p2,double *RelDist); 00564 double TwoPartDist2(int p1,int p2,double *RelDist); 00566 double TwoPartDist2(double *Pos,int p2,double *RelDist); 00568 int TwoPartDist(int p1,int p2,double *RelDist,double CutOff); 00570 int TwoPartDist(double *Pos,int p2,double *RelDist,double CutOff); 00571 //----------------------VarDataWrite.cpp----------------- 00573 bool Write(char *OutFile); 00575 bool WriteTxvl(char *OutFile); 00577 bool WriteXvt(char *OutFile); 00579 bool WriteXyz(char *OutFile); 00581 void HeaderInteraction(FILE *FileToWrite); 00583 void StringNano(char *NString,int n); 00585 int HeaderNano(FILE *FileToWrite); 00587 int HeaderSoft(char *Line); 00589 void WriteLinkedSurf(FILE *FWrite,double *Plot,int NSample,int NType,double *Bound,int *PId); 00591 void WriteSurf(FILE *F2Write,double **Plot,int NSample,int OffSet); 00593 void ShapeId(int iShape,char *Shape); 00594 #ifdef USE_BOOST 00595 00596 void OpenComprWrite(char *FName,filtering_ostream ZipFile); 00598 void OpenComprRead(char *FName,filtering_istream ZipFile); 00600 void CloseCompr(filtering_istream ZipFile); 00602 void CloseCompr(filtering_ostream ZipFile); 00603 #endif 00604 //------------------------VarDataBackFold.cpp------------ 00606 bool BackFold(int How); 00608 int BfDefChain(); 00610 int BfEdge(); 00612 void DistFromNp(); 00614 void ShiftRef(int BackFold); 00616 int StalkPos(double *OldPos); 00618 void BfPep(); 00620 void BackBone(double *Line,int NBin); 00622 void StalkLineProf(double *Line,int NBin); 00624 void StalkPos2(double *OldPos,double *CmStalk); 00626 void StalkPos3(double *OldPos,double *CmStalk); 00628 int StalkPos4(double *OldPos,double *CmStalk); 00630 double NormalWeight(VAR_TRIANGLE *Triang,double *Weight,int NGrid,int NTri); 00632 void ConnectLineChain(VAR_LINE *Triang,int NGrid,int NTri); 00634 void ConnectLineChain2(VAR_LINE *Triang,int NGrid,int NTri); 00636 void ConnectLineChain3(VAR_LINE *Triang,int NGrid,int NTri); 00638 double PorePos(); 00639 //-----------------VarDataString.cpp------------------ 00641 int Fetch(char *str,char *mask,char *fmt, ... ); 00643 int BraketPos(char *str,char *mask,int *sPos,int *sLen); 00645 int Fetch(char *str,char *mask,int NArg,double *Val); 00647 bool ReadString(const char *String,char *cLine,double *Value); 00649 bool ReadString(const char *String,double *Value,char *line); 00651 bool ReadString(const char *String,char *cLine,int *Value); 00653 int ReadVal(char *pLine,double *Value); 00654 //-----------------VarDataRead.cpp------------------- 00656 int ReadLineXvt(char *cLine,double *Pos,int *Type); 00658 bool ReadConf(char *InFile); 00660 void ReadHeader(FILE *FileToRead); 00662 void ReadHeaderTxvl(FILE *FileToRead); 00664 void ReadHeaderXvt(FILE *FileToRead); 00666 int ReadPart(FILE *FileToRead); 00668 int ReadPartTxvl(FILE *FileToRead); 00670 int ReadPartXvt(FILE *FileToRead); 00672 int ReadPartXyz(FILE *FileToRead); 00674 int ReadPartXyzt(FILE *FileToRead); 00676 int ReadPassThru(FILE *FileToRead); 00678 int ReadSoft(FILE *ConfFile); 00680 void ReadNano(FILE *ConfFile,int NCircle,int NHeight); 00682 int NanoString(char *cLine,int n); 00684 void SubNanoHeader(char *cFile); 00686 int ShapeId(char *Shape); 00687 //--------------------VarDataCreate.cpp------------------------ 00689 int DefSoft(char *nome2,char *ConfF); 00691 int TrialSys(); 00693 bool CreateSoft(int *arch,double Thickness,int s); 00695 void CreateTube(int *arch,double Thickness,int s); 00697 void CreatePlanar(int *arch,double Thickness,int s); 00699 void CreateVesicle(int *arch,double Thickness,int s); 00701 void CreateCoating(int *arch,double Thickness,int s); 00703 void CreateObstacle(int *arch,double Thickness,int s); 00705 int CheckNano(double *Pos,int s); 00707 void AddProtein(int NCircle,int NHeight,int nNano,char *filename); 00709 void CreateProtein(int nNano,int nStart); 00711 void AddStuffing(char *filename,int nStuffing,int nNano); 00713 void AddSolvent(char *filename,int nWater); 00715 void AddChains(char *filename,double Thickness); 00717 void AddCholesterol(char *filename,double Thickness,int s); 00719 void DefBlock(int *NChStep,int How); 00721 void DefRest(int *arch,int s); 00723 int PutPart(int j,int p,int HalfLim,double sigma); 00725 void FindNeighbours(char *FileName); 00726 //---------------------VarDataEl.cpp---------------------------- 00728 void SwapChain(int c1,int c2,int b); 00730 void SwapChain(int c1,int c2); 00732 void SwapPart(int p1,int p2); 00734 void ChangeNChain(int NChain,int b); 00736 bool ShiftSys(int How); 00738 void SampleSurface(double *Plot,int NSample,int Type); 00740 MOMENTI SampleSurfacePart(double *Plot,int NSample,int Type); 00742 MOMENTI SampleSurface(Matrice *Plot,int NSample,int Type); 00744 MOMENTI SampleSurfaceMem(int NSample); 00746 void LoadDensFile(double **Plot,int NBin); 00748 int SpatialDerivative(Matrice *Surface,Matrice *Resp,SPLINE Weight,int NSample); 00750 void ShiftBlock(Vettore *Shift,int b); 00752 void RotateBlock(Vettore *Axis,Vettore *Origin,int b); 00754 void MirrorBlock(Vettore *Px1,Vettore *Px2,Vettore *Px3,int b); 00756 void Transform(int block); 00758 void Point2Shape(int iShape); 00760 typedef double(VarData::*NANO_DIST)(double *Pos,int n); 00762 NANO_DIST Nano_Dist; 00764 double NanoDist2(double *Pos,int n){return (*this.*Nano_Dist)(Pos,n);} 00766 double NanoDist2(double x,double y,double z,int n); 00768 double FieldNo(double *Pos,int n); 00770 double FieldSphere(double *Pos,int n); 00772 double FieldElips(double *Pos,int n); 00774 double FieldParab(double *Pos,int n); 00776 double FieldCyl(double *Pos,int n); 00778 double FieldTransMem(double *Pos,int n); 00780 double FieldJanus(double *Pos,int n); 00782 double FieldTorus(double *Pos,int n); 00784 double FieldTilt(double *Pos,int n); 00786 double FieldBound(double *Pos,int n); 00788 double FieldTiltWall(double *Pos,int n); 00789 //---------------------VarDataExp.cpp---------------------------- 00791 int PairCorrelation(double *Point,int NSample,int How,int Type); 00793 int PairCorrelationRound(double **Point,int NSample,int Type); 00795 int PairCorrelationSquare(double **Point,int NSample,int Type); 00797 int PairCorrelationPep(double **Point,int NSample,int Type); 00799 int Scattering2d(double **Point,int NSample,int Type); 00801 int Scattering2D(double **Point,int NSample,int Type); 00803 void Spettro2d(double *Points,int NSample,int Type); 00805 void Spettro2d(double *Plot,int NSample); 00806 //---------------------VarDataContour.cpp------------------------ 00808 int DensityProfile(int coord,int NSample,int NType,double *dDensity); 00810 int Core(double ***Plot,int NSample,double Border[3][2]); 00812 int RadDistr(int NSample,double *Plot,double Border[2],int How); 00814 int Worm(int Partition,int NSample,double *Border,double *dPoint); 00817 void VolumeCircSlab(double *VolContr,int NSample); 00819 void Stalk(int NSample,int NLevel,double **Plot,double Threshold); 00820 //---------------------VarDataPos.cpp---------------------------- 00822 int Arrange(int **Triangle,int Vertex); 00824 int Folding(); 00826 int OrderPos(); 00828 int CalcnPos(double *Pos); 00830 int Neighbour(double *Pos); 00832 int NChainPSquare(double *Plot); 00834 int LateralFluctuation(double *Plot,int LatValue); 00836 int Voronoi(); 00838 int PosVectInt(double *Pos); 00839 //------------------VarInterp.cpp---------------------------- 00841 int InterParab(PART *PmIn,PART *PmOut,int NIn,int nOut); 00843 int InterParab2(PART *PmIn,PART *PmOut,int NIn,int NOut); 00845 int InterCubica(PART *PmIn,PART *PmOut,int NIn,int NOut); 00847 int InterForth(PART *PmIn,PART *PmOut,int NIn,int NOut); 00849 int InterSpline3(PART *PmIn,PART *PmOut,int NIn,int NOut); 00851 int InterSpline4(PART *PmIn,PART *PmOut,int NIn,int NOut); 00853 int InterBSpline(PART *PmIn,PART *PmOut,int NIn,int NOut); 00855 int InterBSpline2D(double **PlIn,double **PmOut,int NIn,int NOut); 00857 int InterBSpline2D(double *PlIn,double *PmOut,int NIn,int NOut); 00859 int InterBSpline1D(double *PlIn,double *PmOut,int NIn,int NOut); 00861 int InterPoly(PART *PmIn,PART *PmOut,int NIn,int nOut); 00863 int InterDerMatrix(PART *Pm, int NMass,SPLINE Weight,double Offset); 00865 void SmoothGrid(int NSample,char *FWrite); 00867 void SmoothGrid(int NSample); 00869 void ConvoluteMatrix(double *Plot,int NGrid,Matrice *Mask,int NDim); 00871 void ConvoluteMatrix1(double *Plot,int NGrid,Matrice *Mask); 00873 void ConvoluteMatrix2(double *Plot,int NGrid,Matrice *Mask); 00875 void ConvoluteMatrix3(double *Plot,int NGrid,Matrice *Mask); 00876 //-------------------VarDataComm.cpp---------------------- 00878 int SetNPart(int NewNPart); 00880 int SetNChain(int NewNCh); 00882 int SetNLink(int NewNCh); 00884 void SetNPCh(int NewNCh); 00886 void SetNType(int NewNType); 00888 int AllocLinks(int NewNCh); 00890 int SetNBlock(int Val); 00892 int SetNNano(int Val); 00894 void Copy(PART *P1,PART *P2,int NPartOld); 00896 void Copy(CHAIN *C1,CHAIN *C2,int NChainOld); 00897 //-------------------VarDataMarchCubes.cpp---------------- 00899 VAR_TRIANGLE *MarchingCubes(double *Plot,int NSample,double IsoLevel,int *NTri); 00901 VAR_LINE *MarchingSquares(double *Plot,int NSample,double IsoLevel,int *NTri); 00902 //-------------------VarDataCGAL.cpp---------------------- 00903 //#ifdef __CGAL_h__ 00905 void AreaDistr(double *Distr,double *RadDistr,int NSample); 00906 //#endif //CGAL 00908 double pTime(){return Gen->Time;}; 00910 double pDeltat(){return Gen->Deltat;}; 00912 double pTemp(){return Gen->Temp;}; 00914 double pBeta(){return Gen->Beta;}; 00916 double pEnergy(int d){return Gen->Energy[d];}; 00918 double pEdge(int d){return Gen->Edge[d];}; 00920 double pInvEdge(int d){return Gen->InvEdge[d];}; 00922 double pVol(){return Gen->Edge[0]*Gen->Edge[1]*Gen->Edge[2];}; 00924 double pCm(int d){return Gen->Cm[d];}; 00926 double pVelMax(int d){return Gen->Vel[d];}; 00928 double pchiN(){return Gen->chiN;}; 00930 double pkappaN(){return Gen->kappaN;}; 00932 double pkBen(){return Gen->kappaBend;}; 00934 double pkSpr(){return Gen->kappaSpring;}; 00936 void SetkBen(double Val){Gen->kappaBend = Val;}; 00938 void SetkSpr(double Val){Gen->kappaSpring = Val;}; 00940 void SetSprRest(double Val){Gen->SpringRest = Val;}; 00942 double pSprRest(){return Gen->SpringRest;}; 00944 double prho(){return Gen->rho;}; 00946 double pReOverCutOff(){return Gen->ReOverCutOff;}; 00948 double pWei2Par(){return Gen->WFuncStraight2;}; 00950 double pWei3Par(){return Gen->WFuncStraight3;}; 00952 int pStep(); 00954 int pNPart(); 00956 int pNChain(); 00958 int pNChain(int b); 00960 int pNPCh(); 00962 int pNPCh(int c); 00964 int pNType(); 00966 int pNLink(); 00968 int pNNano(); 00970 int pNBlock(); 00972 int pNAllocP(); 00974 int pNAllocC(); 00976 void SetEdge(double Val,int d){Gen->Edge[d] = Val;Gen->InvEdge[d] = 1./Val;}; 00978 void SetCNorm(int d){ 00979 if(d<0 || d > 2) return; 00980 CNorm = d; 00981 CLat1 = (d+1)%3; 00982 CLat2 = (d+2)%3; 00983 }; 00985 void SetScaleF(double *Scale){ 00986 for(int d=0;d<3;d++){ 00987 ScaleF[d] = Scale[d]; 00988 } 00989 } 00991 void SetShiftPos(double *RefPos){ 00992 for(int d=0;d<3;d++){ 00993 ShiftPos[d] = RefPos[d]; 00994 } 00995 } 00996 void SetIfNormalize(int If){ 00997 IfNormalize = If; 00998 } 01000 void SetDeltat(double Val){Gen->Deltat = Val;}; 01002 void SetStep(int Val){Gen->Step = Val;}; 01004 void SetTemp(double Val){Gen->Temp = Val;Gen->Beta = 1./Val;}; 01006 void SetTime(double Val){Gen->Time = Val;}; 01008 void IncrStep(){Gen->Step++;}; 01010 double pPos(int p,int d); 01012 double pChPos(int p,int d); 01014 void pPos(int p,double *Pos); 01016 double *pPos(int p); 01018 double pPosNoBkf(int p,int d); 01020 double pVel(int p,int d); 01022 void SetPos(int p, double *Pos); 01024 void SetPos(int p,int d,double Pos); 01026 void SetVel(int p, double *Vel); 01028 void SetType(int p,int t); 01030 int pType(int p); 01032 int pChain(int p); 01034 double pNanoPos(int n,int d); 01036 void SetBkf(int p); 01038 void SetNanoBkf(int n); 01040 void pPos(double *Pos); 01042 char cWhat2Draw[STRSIZE]; 01044 NANO *Nano; 01046 PART *Pm; 01048 LINKS *Ln; 01050 CHAIN *Ch; 01052 SOFT *Soft; 01054 BLOCK *Block; 01056 double *PlotMem; 01058 double ShiftPos[3]; 01060 double ScaleF[3]; 01062 int NSoft; 01064 int NPartNearSphere; 01066 int NAddChain; 01068 int NAddChol; 01070 int NSolvent; 01072 int NStuffing; 01074 int CNorm; 01076 int CLat1; 01078 int CLat2; 01080 int NChType; 01082 int NPType; 01084 int NEdge; 01086 int SysType; 01088 int SysFormat; 01090 int SysCreate; 01092 int IfNormalize; 01094 int IfPlotMem; 01095 }; 01096 #endif //VARIABILI_H
1.7.6.1