tBOOL GetFindThDic(tCHAR *szStr, RECORD *lpRetRec) { THSTR_FORMAT ThStr; tINT nPos, i; STR_FORMAT Str; if (bOpenIndexThDic == FALSE) return FALSE; if (strlen(szStr) >= MAX_THSTR) return FALSE; // exception strcpy(ThStr.szStr, szStr); nPos = FindRecord(&RecThStr, &ThStr, TRUE, (CompProcP)CompRecThStr); if (nPos == -1) return FALSE; GetRecord(&RecThStr, nPos, &ThStr); i = 0; while (i < C_THSTR && ThStr.nStr[i] >= 0) { GetRecord(&RecStr, ThStr.nStr[i], &Str); AppendRecord(lpRetRec, &Str); i ++ ; } return TRUE; }
tBOOL DeleteThTime(pthread_t ThreadId) { #if defined(_USE_SAFETH) tINT nItem; SAFETH_FORMAT SafeItem; struct itimerval itimer; tINT last_state; if (!bStSafeTh) return TRUE; //pthread_setcancelstate(PTHREAD_CANCEL_DISABLE, &last_state); pthread_cleanup_push((tVOID *)pthread_mutex_unlock, (tVOID *)&gCheckTh); pthread_mutex_lock(&gCheckTh); SafeItem.ThreadId = ThreadId; nItem = FindRecord(&RecordThTime, &SafeItem, FALSE, (CompProcP)Comp_ThreadId); if (nItem == -1) { // 새로운 thread printf("not found.... maybe delete ... %d\n", ThreadId); } else { DelRecord(&RecordThTime, nItem); } //pthread_mutex_unlock(&gCheckTh); pthread_cleanup_pop(1); //pthread_setcancelstate(PTHREAD_CANCEL_ENABLE, &last_state); #endif return TRUE; }
void CVLDatabase::Remove(int index) { CheckIndex(index); VLDBItem *item = allItems[index]; int id = item->id; int k; int cp; allCount--; ::memmove(allItems + index, allItems + index + 1, sizeof(VLDBItem*) * (allCount - index)); for (k = index; k < allCount; k++) { allItems[k]->index--; } cp = VLDBAllCapacity(allCount); if (allCapacity != cp) { allItems = (VLDBItem**)realloc(allItems, sizeof(VLDBItem*) * cp); allCapacity = cp; } heap.Free(item->features); heap.Free((BYTE*)item); if (opened) { if (FindRecord(id)) try { recordset->Delete(adAffectCurrent); } catch (_com_error &e) { ComErrorToException(e, string("Can not delete record from the database")); } } }
/*插入记录函数,参数为结构体数组和记录数*/ int InsertRecord(struct ADDRESS t[],int n)/*插入函数,参数为结构体数组和记录数*/ { struct ADDRESS temp; /*新插入记录信息*/ int i,j; char s[20]; /*确定插入在哪个记录之前*/ clrscr(); printf("please input record\n"); printf("************************************************\n"); printf("name units telephone\n"); printf("------------------------------------------------\n"); scanf("%s%s%s",temp.name,temp.units,temp.phone); /*输入插入信息*/ printf("------------------------------------------------\n"); printf("please input locate name \n"); scanf("%s",s); /*输入插入位置的姓名*/ i=FindRecord(t,n,s); /*调用FindRecord,确定插入位置*/ for(j=n-1;j>=i;j--) /*从最后一个结点开始向后移动一条*/ { strcpy(t[j+1].name,t[j].name); /*当前记录的姓名拷贝到后一条*/ strcpy(t[j+1].units,t[j].units); /*当前记录的单位拷贝到后一条*/ strcpy(t[j+1].phone,t[j].phone); /*当前记录的电话拷贝到后一条*/ } strcpy(t[i].name,temp.name); /*将新插入记录的姓名拷贝到第i个位置*/ strcpy(t[i].units,temp.units); /*将新插入记录的单位拷贝到第i个位置*/ strcpy(t[i].phone,temp.phone); /*将新插入记录的电话拷贝到第i个位置*/ n++; /*记录数加1*/ getch(); return n; /*返回记录数*/ }
/*删除函数,参数为记录数组和记录条数*/ int DeleteRecord(struct ADDRESS t[],int n) { char s[20]; /*要删除记录的姓名*/ int i,j; clrscr(); printf("please record name:\n"); /*提示信息*/ scanf("%s",s);/*输入姓名*/ i=FindRecord(t,n,s); /*调用FindRecord函数*/ if(i>n-1) /*如果i>n-1超过了数组的长度*/ printf("Can't found the record\n"); /*显示没找到要删除的记录*/ else { ShowRecord(t[i]); /*调用输出函数显示该条记录信息*/ for(j=i+1;j<n;j++) /*删除该记录,实际后续记录前移*/ { strcpy(t[j-1].name,t[j].name); /*将后一条记录的姓名拷贝到前一条*/ strcpy(t[j-1].units,t[j].units); /*将后一条记录的单位拷贝到前一条*/ strcpy(t[j-1].phone,t[j].phone); /*将后一条记录的电话拷贝到前一条*/ } n--; /*记录数减1*/ printf("Delete a record successfully!\n"); } getch(); return n; /*返回记录数*/ }
tBOOL UpdateThTime(pthread_t ThreadId) { tBOOL bRetVal = TRUE; #if defined(_USE_SAFETH) tINT nItem; SAFETH_FORMAT SafeItem; time_t t = time(NULL); tINT last_state; if (!bStSafeTh) return TRUE; //pthread_setcancelstate(PTHREAD_CANCEL_DISABLE, &last_state); pthread_cleanup_push((tVOID *)pthread_mutex_unlock, (tVOID *)&gCheckTh); pthread_mutex_lock(&gCheckTh) ; SafeItem.ThreadId = ThreadId; nItem = FindRecord(&RecordThTime, &SafeItem, TRUE, (CompProcP)Comp_ThreadId); if (nItem == -1) { // 새로운 thread bRetVal = FALSE; goto EndProc; } else { t = time(NULL); // 현재 시간.. GetRecord(&RecordThTime, nItem, &SafeItem); memcpy(&(SafeItem.s_time), &t, sizeof(time_t)); SetRecord(&RecordThTime, nItem, &SafeItem); } EndProc:; //pthread_mutex_unlock(&gCheckTh); pthread_cleanup_pop(1); //pthread_setcancelstate(PTHREAD_CANCEL_ENABLE, &last_state); #endif return bRetVal; }
tBOOL UpdateThPool(pthread_t ThreadId, tINT nSocketId, tBOOL bActive) { THPOOL_ITEMTYPE PoolItem; tINT nPos; LockMutexMan(&gMutexThPool, ID_MUTEX_POOL); PoolItem.ThreadId = ThreadId; nPos = FindRecord(&gTHPOOL, &PoolItem, FALSE, (CompProcP)CmpProcPoolItem); if (nPos < 0) { // 없다. UnLockMutexMan(&gMutexThPool, ID_MUTEX_POOL); return FALSE; } PoolItem.ThreadId = ThreadId; gettimeofday(&(PoolItem.tv), NULL); PoolItem.nSocketId = nSocketId; PoolItem.bActive = bActive; SetRecord(&gTHPOOL, nPos, &PoolItem); printf("ThreadId : %d, flag : %d set\n", (tINT)ThreadId, (tINT)bActive); UnLockMutexMan(&gMutexThPool, ID_MUTEX_POOL); return TRUE; }
void CDownloads_History::DeleteRecord(fsDLHistoryRecord *rec) { m_mxAddDel.Lock (); int iItem = FindRecord (rec); if (iItem != -1) DeleteItem (iItem); m_mxAddDel.Unlock (); }
bool WMINamespaceClass::ParseNSRecord(WMINamespaceClass::NamespaceStruct &rec, std::wstring &ns) { std::vector<DWORD> *allocMap = Map.GetDataAllocMap(); if (allocMap) { DWORD dwPhyPage = allocMap->at(rec.LogicalID); if (dwPhyPage != ALL_BITS_32) return FindRecord(dwPhyPage, rec.RecordID, rec.Size, ns); } return false; }
bool TNames::Update(int t, const char *n, void *d) { // dodanie jeœli nie ma, wymiana (d), gdy jest ItemRecord *r = FindRecord(t, n); // najpierw sprawdziæ, czy ju¿ jest if (r) { // przy zdublowaniu nazwy podmieniaæ w drzewku na póŸniejszy r->pData = d; return true; // duplikat } // Add(t,n,d); //nazwa unikalna return false; // zosta³ dodany nowy };
void CVLDatabase::UpdateRecord(int index) { SetRecord(index); FindRecord(allItems[index]->id); try { HRESULT hr = recordBinding->Update(&record); if (FAILED(hr)) _com_raise_error(hr); } catch (_com_error &e) { ComErrorToException(e, string("Can not update record in the database")); } }
tBOOL InsertThTime(pthread_t ThreadId, tINT nSocketId) { tBOOL bRetVal = TRUE; #if defined(_USE_SAFETH) tINT nItem; SAFETH_FORMAT SafeItem; time_t t = time(NULL); // 현재 시간.. tINT last_state; if (!bStSafeTh) return TRUE; //pthread_setcancelstate(PTHREAD_CANCEL_DISABLE, &last_state); pthread_cleanup_push((tVOID *)pthread_mutex_unlock, (tVOID *)&gCheckTh); pthread_mutex_lock(&gCheckTh); // printf("I(%d) : M : Out\n", ThreadId); memset(&SafeItem, 0, sizeof(SAFETH_FORMAT)); SafeItem.ThreadId = ThreadId; SafeItem.nSocketId = nSocketId; nItem = FindRecord(&RecordThTime, &SafeItem, FALSE, (CompProcP)Comp_ThreadId); if (nItem == -1) { // 새로운 thread t = time(NULL); memcpy(&(SafeItem.s_time), &t, sizeof(time_t)); AppendRecord(&RecordThTime, &SafeItem); } else { GetRecord(&RecordThTime, nItem, &SafeItem); t = time(NULL); memcpy(&(SafeItem.s_time), &t, sizeof(time_t)); SetRecord(&RecordThTime, nItem, &SafeItem); //printf("EI(%d) : UM : In\n", ThreadId); bRetVal = FALSE; goto EndProc; } EndProc:; //printf("I(%d) : UM : In\n", ThreadId); //pthread_mutex_unlock(&gCheckTh); pthread_cleanup_pop(1); //printf("I(%d) : UM : Out\n", ThreadId); //pthread_setcancelstate(PTHREAD_CANCEL_ENABLE, &last_state); #endif return bRetVal; }
void CDownloads_History::SelectRecord(fsDLHistoryRecord *rec) { int iItem = FindRecord (rec); if (iItem == -1) return; POSITION pos = GetFirstSelectedItemPosition (); while (pos) SetItemState (GetNextSelectedItem (pos), 0, LVIS_SELECTED | LVIS_FOCUSED); SetItemState (iItem, LVIS_FOCUSED | LVIS_SELECTED, LVIS_FOCUSED | LVIS_SELECTED); SetSelectionMark (iItem); EnsureVisible (iItem, FALSE); }
int SavePersona(UFF *r, int n) { FILE *a=OpenUAF(); if(FindRecord(a,n)==-1) { CloseUAF(a); Log("SavePersona: Record %d Does Not Exist",n); Error("SavePersona: Could not find record"); } if(WriteRecord(a,r)==-1) { CloseUAF(a); Log("User Write Failed"); return(-1); } CloseUAF(a); return(0); }
void CSite::writeSite(const int& iisitsf) { //---------------------------------------------------------------------------------------------// bool isita = bAtomInSite, isiti = bSaltInSite, isitmd = bMDInSite, isitpot = bPotentialInSite, isitx = bAtomCoordInSite, isitq = bCrgInSite, isitf = bFieldInSite, isitp = bGridPotentialInSite, isitr = bReactPotentialInSite, isitc = bCoulombPotentialInSite, isitap = bAtomPotentialInSite, isitdeb = bDebyeFractionInSite, isitsf = bSurfCrgInSite, isittf = bTotalForceInSite, isitrf = bReactForceInSite, isitt = bTotalPotentialInSite, isitcf = bCoulombForceInSite, iself = bPDB2FRCInSite; //----- ifrm is true if ANY of the flags for special output have been set bool ifrm = isita || isitq || isitp || isitf || isitr || isitt || isitc || isitx || isiti || isitrf || isitcf || isitap || isittf || isitdeb; bool isitmp1 = ifrm; ifrm = ifrm || isitsf; bool ofrm = true; if (isitmd || isitpot) {iFrcFormatOut = -1; ofrm = false;} if (!ifrm && (0 == iFrcFormatOut || 3 == iFrcFormatOut)) { isitx = true; isitq = true; isitf = true; isitp = true; } switch (iFrcFormatOut) { case 1: isitx = true; isitq = true; isitr = true; isitc = true; break; case 2: isitx = true; isitq = true; isitr = true; break; case 3: ofrm = false; break; } string vrow(80,' '),datum(65,' '); int j = 0, k = 0; if (isita) { vrow.replace(j,15,"ATOM DESCRIPTOR"); datum.replace(k,5,"ATOM "); j += 20; k += 5; } if (isitx) { vrow.replace(j+4,24,"ATOM COORDINATES (X,Y,Z)"); datum.replace(k,12,"COORDINATES "); j += 30; k += 12; } if (isitq) { vrow.replace(j+3,6,"CHARGE"); datum.replace(k,7,"CHARGE "); j += 10; k += 7; } if (isitp) { vrow.replace(j+2,8,"GRID PT."); datum.replace(k,11,"POTENTIALS "); j += 10; k += 11; } if (isiti) { vrow.replace(j+1,8,"SALT CON"); datum.replace(k,5,"SALT "); j += 10; k += 5; } if (80 <= j) { isitr = false; isitc = false; isitap = false; isitdeb = false; isitf = false; isitsf = false; isittf = false; isitrf = false; isitcf = false; isitt = false; } if (isitr) { vrow.replace(j,10," REAC. PT."); datum.replace(k,9,"REACTION "); j += 10; k += 9; } if (80 <= j) { isitc = false; isitap = false; isitdeb = false; isitf = false; isitsf = false; isittf = false; isitrf = false; isitcf = false; isitt = false; } if (isitc) { vrow.replace(j,10," COUL. POT"); datum.replace(k,10,"COULOMBIC "); j += 10; k += 10; } if (80 <= j) { isitap = false; isitdeb = false; isitf = false; isitsf = false; isittf = false; isitrf = false; isitcf = false; isitt = false; } if (isitap) { vrow.replace(j+2,8,"ATOM PT."); datum.replace(k,11,"ATOMIC PT. "); j += 10; k += 11; } if (80 <= j) { isitdeb = false; isitf = false; isitsf = false; isittf = false; isitrf = false; isitcf = false; isitt = false; } if (isitdeb) { vrow.replace(j+3,11,"DEBFRACTION"); datum.replace(k,12,"DEBFRACTION "); j += 14; k += 12; } if (60 <= j) { isitf = false; isitsf = false; isittf = false; isitrf = false; isitcf = false; isitt = false; } if (isitf) { vrow.replace(j+4,25,"GRID FIELDS: (Ex, Ey, Ez)"); datum.replace(k,7,"FIELDS "); j += 30; } if (60 <= j) { isitsf = false; isittf = false; isitrf = false; isitcf = false; isitt = false; } if (isitrf) { vrow.replace(j+4,25,"REAC. FORCE: (Rx, Ry, Rz)"); datum.replace(k,7,"RFORCE "); j += 30; } if (60 <= j) { isitsf = false; isittf = false; isitcf = false; isitt = false; } if (isitcf) { vrow.replace(j+4,25,"COUL. FORCE: (Cx, Cy, Cz)"); datum.replace(k,7,"CFORCE "); j += 30; } if (60 <= j) { isitsf = false; isittf = false; isitt = false; } if (isittf) { vrow.replace(j+4,25,"TOTAL FORCE: (Tx, Ty, Tz)"); datum.replace(k,7,"TFORCE "); j += 30; } if (70 <= j) { isitt = false; } if (isitt) { vrow.replace(j+4,6," TOTAL"); datum.replace(k,6,"TOTAL "); j += 10; } if (50 <= j) isitsf = false; if (isitsf) { vrow.replace(j+4,65,"sCharge, x y z urf.E°n,surf. E[kT/(qA)]"); datum.replace(k,35,"SCh, x, y, z, surf En, surf. E"); j += 50; } //---------------------------------------------------------------------------------------------// /* * if site potentials required and unformatted read/write, skip during formatted frc file read/write can write unformatted frc.pdb */ bool ifrm2 = false, iqass = true; ifstream ifFileStream; vector<bool> residsf(iResidueNum,false); if (!(isitmd || isitpot)) cout << "\nwriting potentials at given sites...\n"; if (iself) { cout << "using the current pdb file\n"; ifrm2 = true; iqass = false; } else { if (!isitpot) { ifFileStream.open(strFrciFile.c_str()); // just inquire whether the file exists or not if (!ifFileStream.is_open()) { CUnknownInFrcFile warning(strFrciFile); ifFileStream.close(); return; } else { cout << "coordinates, etc for potential output read from file " << strFrciFile << endl; ifrm2 = checkFileFormat(strFrciFile); } ifFileStream.close(); } } //----- if unformatted may not contain all the info needed for all options, i.e atom info if (!ifrm2 && isita) { CNoAtomInfo warning(strFrciFile); isita = false; iqass = false; } if (!ifrm2) iqass = false; if (!iself && !isitpot) { if (ifrm2) ifFileStream.open(strFrciFile.c_str()); else ifFileStream.open(strFrciFile.c_str(),ios::binary); if (!ifFileStream.is_open()) CUnknownInFrcFile warning(strFrciFile); } if (isitsf) //----- isitsf assumes ifrm2=.true. { ifstream ifFileStream15; string strLine,strHead; int iresnum; ifFileStream15.open(strFrciFile.c_str()); // just inquire whether the file exists or not if (!ifFileStream15.is_open()) { CUnknownInFrcFile warning(strFrciFile); } else { cout << "coordinates, etc for potential output read from file " << strFrciFile << endl; while (!ifFileStream15.eof()) // loop D302 { getline(ifFileStream15,strLine); strHead = strLine.substr(0,6); if (0 != strHead.compare(" ")) strHead = toUpperCase(strHead); if (0 != strHead.compare("ATOM ") && 0 != strHead.compare("HETATM")) continue; iresnum = atoi(strLine.substr(23,4).c_str()); residsf[iresnum-1] = true; } } ifFileStream15.close(); } //---------------------------------------------------------------------------------------------// ofstream ofFileStream; if (ofrm) ofFileStream.open(strFrcFile.c_str()); if(!(ofrm || isitmd || isitpot)) ofFileStream.open(strFrcFile.c_str(),ios::binary); if (!isitmd && !isitpot) cout << "potentials written to file " << strFrcFile << endl << endl; if (ofrm) { ofFileStream << "DELPHI SITE POTENTIAL FILE\n"; ofFileStream << "grid size,percent fill: " << iGrid << " " << fPercentageFill << endl; ofFileStream << "outer diel. and first one assigned : " << fExDielec << " " << vctfMediaEps[1]*fEPKT << endl; ofFileStream << "ionic strength (M): " << fIonStrength << endl; ofFileStream << "ion excl., probe radii: " << fIonRadius << " " << rgfProbeRadius[0] << " " << rgfProbeRadius[1] << endl; ofFileStream << "linear, nolinear iterations: " << iLinIterateNum << " " << iNonIterateNum << endl; ofFileStream << "boundary condition: " << iBndyType << endl; ofFileStream << "Data Output: " << datum << endl; ofFileStream << "title: " << rgcFileMap << endl; ofFileStream << "\n\n"; ofFileStream << vrow << endl; } if (!ofrm && (!(isitmd || isitpot))) { ofFileStream << fixed << setprecision(4); string strLine; strLine = "DELPHI FRC FILE"; ofFileStream << strLine << endl; strLine = "FORMAT NUMBER=1"; ofFileStream << strLine << endl; strLine = "DATA="; strLine.append(datum); ofFileStream << strLine << endl; ofFileStream << setw(5) << right << iGrid << setw(10) << right << fPercentageFill << setw(10) << right << fExDielec << setw(10) << right << fIonStrength << endl; for (int i = 1; i <= iMediaNum; i++) ofFileStream << "dielectric in medium nr. " << i << ": " << vctfMediaEps[i]*fEPKT << endl; ofFileStream << setw(10) << right << fIonRadius << setw(10) << right << rgfProbeRadius[0] << setw(10) << right << rgfProbeRadius[1] << setw(5) << right << iLinIterateNum << setw(5) << right << iNonIterateNum << setw(5) << right << iBndyType << endl; ofFileStream.unsetf(ios_base::floatfield); } if (!iself && (isitrf || isitmd || isittf)) { CCalcReactForceError warning; isitrf = false; isittf = false; isitmd = false; } vector< SGrid<real> > rfield; if (isitrf || isitmd || isittf) { if (1 == iMediaNum && fZero > abs(vctfMediaEps[1]*fEPKT-1.0)) rfield = rforceeps1(); else rfield = rforce(); } //---------------------------------------------------------------------------------------------// integer nnatom,inum,ncrgs; SGrid<real> cxyz = {0.0,0.0,0.0},xo,xn,fu,fl,xo2,fxyz,vtemp,xu2,xu,rxyz; real chrgv,radu,goff,vphi,aphi,etot,phiv,temp,phii,debyefraction,phirt,phict,phir,phias,tcrgs,dist,phirtt,crgs,phiat,phic,phiac,eps,phiact,phit; real sdist,ff,fn; string atm,res,rnum,chn,crdstr,atnum,atdes(16,' '),strLine,strHead; bool isitmp; int iFound,iresnum,idist,ncrg,jtmp; vector<bool> atmsf(iAtomNum*iisitsf,false); vector<real> sold,scomp; char otemp[10]; string oline(80,' '); nnatom = 0; chrgv = 0.0; goff = ((real)iGrid+1.0)/2.0; etot = 0.0; phirt = 0.0; phict =0.0; if (isitpot) { CSitePhiError warning; } else { do // beginning of the big loop on natom { if(iself) { if (iAtomNum == nnatom) break; xo = prgfgAtomCoordA[nnatom]; chrgv = vctapAtomPdb[nnatom].getCharge(); radu = vctapAtomPdb[nnatom].getRadius()*fScale; atm = vctapAtomPdb[nnatom].getAtInf().substr(0,4); res = vctapAtomPdb[nnatom].getAtInf().substr(6,3); rnum = vctapAtomPdb[nnatom].getAtInf().substr(11,4); chn = vctapAtomPdb[nnatom].getAtInf().substr(10,1); } else { //if (!ifFileStream.is_open()) break; if(ifrm2) // formatted reading { getline(ifFileStream,strLine); if (ifFileStream.eof()) break; strHead = strLine.substr(0,6); strHead = toUpperCase(strHead); if (0 != strHead.compare("ATOM ") && 0 != strHead.compare("HETATM")) continue; crdstr = strLine.substr(30,24); atnum = strLine.substr(6,5); xo.nX = atof(crdstr.substr(0,8).c_str()); xo.nY = atof(crdstr.substr(8,8).c_str()); xo.nZ = atof(crdstr.substr(16,8).c_str()); inum = atoi(atnum.c_str()); } else // unformatted (binary) reading { ifFileStream.read( reinterpret_cast<char*>(&xo.nX),sizeof(real) ); ifFileStream.read( reinterpret_cast<char*>(&xo.nY),sizeof(real) ); ifFileStream.read( reinterpret_cast<char*>(&xo.nZ),sizeof(real) ); ifFileStream.read( reinterpret_cast<char*>(&radu), sizeof(real) ); ifFileStream.read( reinterpret_cast<char*>(&chrgv),sizeof(real) ); } } //----- end of atom reading nnatom++; isitmp = (isitq && iqass) || isitap || isitp; if((isita || isitmp) && !iself) { atm = strLine.substr(11,5); res = strLine.substr(17,3); rnum = strLine.substr(22,4); chn = strLine.substr(21,1); if (0 != atm.compare(" ")) {atm = removeSpace(atm); atm = toUpperCase(atm);} if (0 != res.compare(" ")) {res = removeSpace(res); res = toUpperCase(res);} if (0 != rnum.compare(" ")) {rnum = removeSpace(rnum); rnum = toUpperCase(rnum);} if (0 != chn.compare(" ")) {chn = removeSpace(chn); chn = toUpperCase(chn);} } xn = (xo-fgBoxCenter)*fScale+goff; // scale atoms to grid space if (isita) { atdes.assign(16,' '); atdes.replace( 0,atm.size(),atm); atdes.replace( 5,res.size(),res); atdes.replace( 9,chn.size(),chn); atdes.replace(11,rnum.size(),rnum); } /* * assign charge to atom, searching for decreasingly specific specification * note if no charge record found, is assumed to be 0.0 */ if(!iself && ifrm2 && isitmp) { chrgv = 0.0; iFound = FindRecord(atm,res,rnum,chn,CHARGEFILE,chrgv); if(isitap) iFound = FindRecord(atm,res,rnum,chn,SIZEFILE,radu); radu = radu*fScale; } if (isitsf) { iresnum = atoi(rnum.c_str()); atmsf[nnatom-1] = false; if (residsf[iresnum-1]) atmsf[nnatom-1] = true; } if(isitap && fZero < abs(chrgv)) { real rads = min(radu,fPotentialUpperBond*fScale); SGrid<real> xt; xt = xn; xt.nX += rads; vphi = interpl(iGrid,phimap,xt); aphi = vphi; xt = xn; xt.nX -= rads; vphi = interpl(iGrid,phimap,xt); aphi += vphi; xt = xn; xt.nY += rads; vphi = interpl(iGrid,phimap,xt); aphi += vphi; xt = xn; xt.nY -= rads; vphi = interpl(iGrid,phimap,xt); aphi += vphi; xt = xn; xt.nZ += rads; vphi = interpl(iGrid,phimap,xt); aphi += vphi; xt = xn; xt.nZ -= rads; vphi = interpl(iGrid,phimap,xt); aphi += vphi; aphi = aphi/6.0; } if (isitp || isiti || (isitap && fZero > abs(chrgv))) { vphi = interpl(iGrid,phimap,xn); if (isitap && fZero > abs(chrgv)) aphi = vphi; if (isitp) { etot += chrgv*vphi; phiv = vphi; } if (isiti) { CNoIDebMap warning; /* * we have changed the iconc action so that the phimap has NOT been converted to salt concentrations. therefore */ if (0 != iNonIterateNum) { temp = vphi*fTaylorCoeff5+fTaylorCoeff4; temp = vphi*temp+fTaylorCoeff3; temp = vphi*temp+fTaylorCoeff2; temp = vphi*temp+fTaylorCoeff1; phii = vphi*temp; } else phii = -fIonStrength*2.0*vphi; } } //----- end if isitp or isiti, salt and or potentials if (isitdeb) // it calculates the fraction of closest grid points that are in solution { cout << "Calculating Debye Fraction\n"; debyefraction = boolinterpl(iGrid,prgbDielecMap,xn); } if (isitf) { xn.nX += 1.0; fu.nX = interpl(iGrid,phimap,xn); xn.nX -= 2.0; fl.nX = interpl(iGrid,phimap,xn); xn.nX += 1.0; xn.nY += 1.0; fu.nY = interpl(iGrid,phimap,xn); xn.nY -= 2.0; fl.nY = interpl(iGrid,phimap,xn); xn.nY += 1.0; xn.nZ += 1.0; fu.nZ = interpl(iGrid,phimap,xn); xn.nZ -= 2.0; fl.nZ = interpl(iGrid,phimap,xn); xn.nZ += 1.0; fxyz = (fl-fu)*0.5*fScale; // the electric field is opposite the potential gradient so I change the sign } /* * check if this point is within the box. */ if (isitt) { SExtrema<real> bedge; bedge.nMin = fgBoxCenter-0.5*(iGrid-1)/fScale; bedge.nMax = fgBoxCenter+0.5*(iGrid-1)/fScale; int it = 0; if ( optORLT<real>(xo,bedge.nMin) || optORGT<real>(xo,bedge.nMax) ) it = 1; if (0 == it) { xo2 = (xo-fgBoxCenter)*fScale+goff; /* * first find reaction field from surface elements inside of the box.. */ phir=0.0; phias=0.0; ncrgs=0; tcrgs=0.0; sold.assign(30,0.0); for (integer i = 0; i < iDielecBndySum; i++) { vtemp = xo - prgfgSurfCrgA[i]; dist = sqrt(optDot(vtemp,vtemp)); //----- first find reaction field from surface elements inside of the box ncrgs++; tcrgs += prgfSurfCrgE[i]; phirtt = prgfSurfCrgE[i]/dist; //----- medeps either epsin contain the 561.0 factor.... phirtt = phirtt*fEPKT; phir += phirtt; xu2.nX = (real)prgigBndyGrid[i].nX; xu2.nY = (real)prgigBndyGrid[i].nY; xu2.nZ = (real)prgigBndyGrid[i].nZ; crgs = prgfSurfCrgE[i]; //----- took place of repsin because eps is no more included in schrg , surface charge phiat = tops(xu2,xo2,crgs,1.0,1); phiat = phiat*2.0; phias += phiat; idist = (int)dist; sold[idist] += phiat - phirtt; } temp = 0.0; cout << "Writing sold(1:30) and temp \n"; for (integer i = 0; i < 30; i++) { temp += sold[i]; cout << sold[i] << " " << temp; } cout << endl; /* * next find the colombic potential for that site from charges within the box */ phic = 0.0; phiac = 0.0; ncrg = 0; for (integer i = 0; i < iCrgGridNum; i++) { it = 0; if (optORLT<real>(prgfgCrgPoseA[i],bedge.nMin) || optORGT<real>(prgfgCrgPoseA[i],bedge.nMax)) it = 1; if (0 == it) { ncrg++; vtemp = xo - prgfgCrgPoseA[i]; dist = sqrt(optDot(vtemp,vtemp)); if (5.0 > dist) { if (fZero < dist) {temp = prggvAtomicCrg[i].nValue/dist; phic += temp/prgfAtomEps[i];} //----- find analytic potential from this real charge..=phiac xu = prgfgCrgPoseA[i]; crgs = prggvAtomicCrg[i].nValue; xu2 = (xu-fgBoxCenter)*fScale+goff; eps = prgfAtomEps[i]*fEPKT; phiact = tops(xu2,xo2,crgs,eps,1); phiac += phiact; } } } /* * medeps, either epsin contain the 561.0 factor.... */ phiac = phiac*2.0; /* * find the grid potentials.. */ phiv = interpl(iGrid,phimap,xn); string strFileName7 = "extra.dat"; ofstream ofFileSteam7; ofFileSteam7.open(strFileName7.c_str()); ofFileSteam7 << phic << " " << phir << " " << phiv << " " << phias << " " << phiac << " "<< ncrg << " " << ncrgs << " " << tcrgs << endl; ofFileSteam7.close(); phit = phic + phir + phiv - phias - phiac; } else phit = 0.0; /* * phit contains the total corrected potential */ } if (isitr) { scomp.assign(30,0.0); sold.assign(30,0.0); phir = 0.0; for (integer i = 0; i < iDielecBndySum; i++) { vtemp = xo - prgfgSurfCrgA[i]; dist = sqrt(optDot(vtemp,vtemp)); idist = (int)dist; if (30 > idist) sold[idist] += fEPKT*prgfSurfCrgE[i]/dist; phir += prgfSurfCrgE[i]/dist; } /* * medeps either epsin contains the 561.0 factor.... */ phir = phir*fEPKT; for (integer i = 0; i < 30; i++) { if (0 == i) scomp[i] = sold[i]; if (0 != i) scomp[i] = scomp[i-1]+sold[i]; } phirt += phir*chrgv; } /* * medeps either epsin contains the 561.0 factor.... */ if (isitrf || isitmd || isittf) rxyz = rfield[nnatom-1]*fEPKT; if(isitcf || isitmd || isittf) { cxyz.nX = 0.0; cxyz.nY = 0.0; cxyz.nZ = 0.0; if (fZero < abs(chrgv)) { for (integer i = 0; i < iCrgGridNum; i++) { vtemp = xo - prgfgCrgPoseA[i]; dist = optDot(vtemp,vtemp); if (fZero < dist) { sdist = sqrt(dist)*dist; temp = prggvAtomicCrg[i].nValue/(prgfAtomEps[i]*sdist); cxyz = cxyz + vtemp*temp; } } /* * atmeps and medeps and epsin contain the 561.0 factor.... */ cxyz = cxyz*chrgv; } } if (isitc) { phic = 0.0; for (integer i = 0; i < iCrgGridNum; i++) { vtemp = xo - prgfgCrgPoseA[i]; dist = optDot(vtemp,vtemp); if (fZero < dist) { sdist = sqrt(dist); temp = prggvAtomicCrg[i].nValue/sdist; phic += temp/prgfAtomEps[i]; } } /* * atmeps and medeps and epsin contain the 561.0 factor.... */ phict += phic*chrgv; } //---------------------------------------------------------------------------------------// /* * write out calculated/assigned charges * * need otemp cos can not write into a substring apparently * otemp needs to be at least 15 long to avoid an error!! */ oline.assign(80,' '); // reset oline j = 0; if (isita) { oline.replace(j,16,atdes.substr(0,16)); j += 20; } if (isitx) { sprintf(otemp,"%10.4f",xo.nX); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",xo.nY); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",xo.nZ); oline.replace(j,10,otemp); j += 10; } if (isitq) { sprintf(otemp,"%10.4f",chrgv); oline.replace(j,10,otemp); j += 10; } if (isitp) { sprintf(otemp,"%10.4f",phiv); oline.replace(j,10,otemp); j += 10; #ifdef MCCE mcce_phiv.push_back(phiv); #endif } if (isiti) { sprintf(otemp,"%10.4f",phii); oline.replace(j,10,otemp); j += 10; } if (isitr) { sprintf(otemp,"%10.4f",phir); oline.replace(j,10,otemp); j += 10; } if (isitc) { sprintf(otemp,"%10.4f",phic); oline.replace(j,10,otemp); j += 10; } if (isitap) { sprintf(otemp,"%10.4f",aphi); oline.replace(j,10,otemp); j += 10; } if (isitdeb) { sprintf(otemp,"%10.4f",debyefraction); oline.replace(j,10,otemp); j += 10; } if (isitf) { sprintf(otemp,"%10.4f",fxyz.nX); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",fxyz.nY); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",fxyz.nZ); oline.replace(j,10,otemp); j += 10; } if (isitrf) { sprintf(otemp,"%10.4f",rxyz.nX); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",rxyz.nY); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",rxyz.nZ); oline.replace(j,10,otemp); j += 10; } if (isitcf) { sprintf(otemp,"%10.4f",cxyz.nX); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",cxyz.nY); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",cxyz.nZ); oline.replace(j,10,otemp); j += 10; } if (isittf) { vtemp = rxyz + cxyz; sprintf(otemp,"%10.4f",vtemp.nX); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",vtemp.nY); oline.replace(j,10,otemp); j += 10; sprintf(otemp,"%10.4f",vtemp.nZ); oline.replace(j,10,otemp); j += 10; } if (isitmd) { vtemp = rxyz + cxyz; cout << "atom: " << nnatom << " rx= " << rxyz.nX << " cx= " << cxyz.nX << " tx= " << vtemp.nX << endl; cout << "atom: " << nnatom << " ry= " << rxyz.nY << " cy= " << cxyz.nY << " ty= " << vtemp.nY << endl; cout << "atom: " << nnatom << " rz= " << rxyz.nZ << " cz= " << cxyz.nZ << " tz= " << vtemp.nZ << endl; } if (isitt) { sprintf(otemp,"%10.4f",phit); oline.replace(j,10,otemp); j += 10; } if (ofrm && isitmp1) ofFileStream << oline << endl; if (!ofrm && isitmp1) { if (isita) ofFileStream << atdes << endl; if (isitx) ofFileStream << xo << endl; if (isitq) ofFileStream << chrgv << endl; if (isitp) ofFileStream << phiv << endl; if (isiti) ofFileStream << phii << endl; if (isitr) ofFileStream << phir << endl; if (isitc) ofFileStream << phic << endl; if (isitap) ofFileStream << aphi << endl; if (isitf) ofFileStream << fxyz << endl; if (isitrf) ofFileStream << rxyz << endl; if (isitcf) ofFileStream << cxyz << endl; if (isittf) { vtemp = rxyz + cxyz; ofFileStream << vtemp << endl;} } } while(true); // end of the big loop on natom } if (isitsf) { for (integer jj = 0; jj < iBndyGridNum; jj++) { integer i = prgiAtSurf[jj]; if (atmsf[i-1] && (0 < prgiAtNdx[jj])) { /* * if the bgp belongs to the interesting site * attention: using always radprb(1), in some case might be inappropriate */ xo = prgfgSurfCrgA[jj]+rgfProbeRadius[0]*prgfgSurfCrgE[jj]; xn = (xo-fgBoxCenter)*fScale+goff; xn.nX += 1.0; fu.nX = interpl(iGrid,phimap,xn); xn.nX -= 2.0; fu.nX = interpl(iGrid,phimap,xn); xn.nX += 1.0; xn.nY += 1.0; fu.nY = interpl(iGrid,phimap,xn); xn.nY -= 2.0; fu.nY = interpl(iGrid,phimap,xn); xn.nY += 1.0; xn.nZ += 1.0; fu.nZ = interpl(iGrid,phimap,xn); xn.nZ -= 2.0; fu.nZ = interpl(iGrid,phimap,xn); xn.nZ += 1.0; fxyz = fl - fu; fn = 0.5*fScale*(optDot(fxyz,prgfgSurfCrgE[jj])); ff = 0.5*fScale*(optDot(fxyz,fxyz)); if (ofrm) { jtmp = j; sprintf(otemp,"%10.4f",prgfSurfCrgE[jj]); oline.replace(jtmp,10,otemp); jtmp += 10; sprintf(otemp,"%10.4f",xo.nX); oline.replace(jtmp,10,otemp); jtmp += 10; sprintf(otemp,"%10.4f",xo.nY); oline.replace(jtmp,10,otemp); jtmp += 10; sprintf(otemp,"%10.4f",xo.nZ); oline.replace(jtmp,10,otemp); jtmp += 10; sprintf(otemp,"%10.4f",fn); oline.replace(jtmp,10,otemp); jtmp += 10; sprintf(otemp,"%10.4f",ff); oline.replace(jtmp,10,otemp); jtmp += 10; ofFileStream << oline << endl; } if (!ofrm) ofFileStream << prgfSurfCrgE[jj] << " " << fn << endl; } } } if(!iself) ifFileStream.close(); #ifdef VERBOSE cout << "\n number of atom coordinates read : " << nnatom << endl << endl; #endif etot = etot/2.0; if (ofrm) { if (0 == iFrcFormatOut) { ofFileStream << "total energy = " << etot << " kt\n"; if (isitr) ofFileStream << "corrected reaction field energy= " << phirt/2.0 << " kt\n"; if (isitap) ofFileStream << "Atomic potential for charged atoms is averaged over a spherical surface of less than " << fPotentialUpperBond << " A\n"; } if (1 == iFrcFormatOut) { ofFileStream << "corrected reaction field energy= " << phirt/2.0 << " kt\n"; ofFileStream << "total coulombic energy = " << phict/2.0 << " kt\n"; if (isitap) ofFileStream << "Atomic potential for charged atoms is averaged over a spherical surface of less than " << fPotentialUpperBond << " A\n"; } if (2 == iFrcFormatOut) { ofFileStream << "corrected reaction field energy= " << phirt/2.0 << " kt\n"; if (isitap) ofFileStream << "Atomic potential for charged atoms is averaged over a spherical surface of less than " << fPotentialUpperBond << " A\n"; } } /* * end of formatted frc read/write and unformatted frc write * end of unformatted frc.pdb read and frc write */ if (ofFileStream.is_open()) ofFileStream.close(); #ifdef VERBOSE cout << "frc stuff now done at "; pTimer->showTime(); cout << endl; #endif }
UActorComponent* UInheritableComponentHandler::GetOverridenComponentTemplate(FComponentKey Key) const { auto Record = FindRecord(Key); return Record ? Record->ComponentTemplate : nullptr; }
/* Retrieve the default category/categories from the document */ UInt16 GetDefaultCategories ( DocumentInfo* docInfo ) /* THROWS */ { UInt16 categories; MemHandle handle; Err err; handle = NULL; categories = 0; if ( docInfo->location == RAM ) err = OpenRAMDocument( docInfo ); else err = OpenVFSDocument( docInfo ); THROW_IF( err != errNone, err ); GetIndexData(); ErrTry { Header* categoryRecord; Char* name; UInt16 totalSize; UInt16 size; UInt8 index; handle = FindRecord( CATEGORY_ID, NULL ); if ( handle != NULL ) { categoryRecord = MemHandleLock( handle ); size = 0; totalSize = categoryRecord->size; name = (Char*)( categoryRecord + 1 ); do { index = GetCategoryIndex( name ); if ( index == dmAllCategories ) { index = AddCategoryToFreePosition( name ); } if ( index != dmAllCategories ) categories |= ( 1 << index ); size += StrLen( name ) + 1; name += StrLen( name ) + 1; } while ( size < totalSize ); MemHandleUnlock( handle ); FreeRecordHandle( &handle ); } else { categories = 0; } } ErrCatch( UNUSED_PARAM( err ) ) { categories = 0; } ErrEndCatch if ( docInfo->location == RAM ) { CloseRAMDocument(); } else { if ( handle != NULL ) MemHandleFree( handle ); CloseVFSDocument(); } if ( categories == 0 ) return UNFILED_CATEGORY; else return categories; }
/* Return the publication date if found in the doc; returns 0xFFFF if not found */ UInt32 GetPublicationDate ( DocumentInfo* docInfo ) /* THROWS */ { Err err; UInt32 date; MemHandle handle; handle = NULL; date = 0xffff; if ( docInfo->location == RAM ) err = OpenRAMDocument( docInfo ); else err = OpenVFSDocument( docInfo ); THROW_IF( err != errNone, err ); GetIndexData(); ErrTry { handle = FindRecord( METADATA_ID, NULL ); if ( handle != NULL ) { Header* metaHeader; UInt16 numOfRecords; MetadataElementHeader* metadata; metaHeader = MemHandleLock( handle ); THROW_IF( metaHeader->type != DATATYPE_METADATA, dmErrCorruptDatabase ); numOfRecords = *( (UInt16*)( metaHeader + 1) ); metadata = (MetadataElementHeader*)( ((UInt16*)( metaHeader + 1 )) + 1 ); while ( 0 < numOfRecords-- ) { if ( metadata->typecode == METADATA_PUBLICATION_DATE ) { date = *( (UInt32*)( metadata->argument )); break; } else { /* advance to the next metadata record */ metadata = NEXT_METADATA_RECORD( metadata ); } } MemHandleUnlock( handle ); FreeRecordHandle( &handle ); } } ErrCatch( UNUSED_PARAM( err ) ) { date = 0xffff; } ErrEndCatch if ( docInfo->location == RAM ) { CloseRAMDocument(); } else { if ( handle != NULL ) MemHandleFree( handle ); CloseVFSDocument(); } return date; }