Changeset bb12e7
- Timestamp:
- Apr 10, 2009, 11:28:02 PM (16 years ago)
- Children:
- a41b50
- Parents:
- 37a050
- Location:
- molecuilder/src
- Files:
-
- 4 edited
Legend:
- Unmodified
- Added
- Removed
-
molecuilder/src/analyzer.cpp
r37a050 rbb12e7 50 50 char *dir = NULL; 51 51 bool Hcorrected = true; 52 double norm;53 52 int counter; 54 53 -
molecuilder/src/boundary.cpp
r37a050 rbb12e7 1521 1521 1522 1522 cout << Verbose(1) << "Adding triangle to its lines" << endl; 1523 int i = 0;1524 1523 TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS)); 1525 1524 TrianglesOnBoundaryCount++; … … 1729 1728 Vector Mittelpunkt; 1730 1729 1731 double CurrentEpsilon = 0.1; 1732 double alpha, beta, gamma, SideA, SideB, SideC, sign, Umkreisradius, Restradius, Distance; 1730 double alpha, beta, gamma, SideA, SideB, SideC, sign, Umkreisradius; 1733 1731 double BallAngle, AlternativeSign; 1734 1732 atom *Walker; // variable atom point … … 2152 2150 LineMap::iterator FindLine; 2153 2151 PointMap::iterator FindPoint; 2154 bool Present[3];2155 2152 2156 2153 *out << Verbose(2) << "Begin of CheckPresenceOfTriangle" << endl; … … 2214 2211 void Find_third_point_for_Tesselation(Vector NormalVector, Vector SearchDirection, Vector OldSphereCenter, class BoundaryLineSet *BaseLine, atom *ThirdNode, atom*& OptCandidate, Vector *OptCandidateCenter, double *ShortestAngle, const double RADIUS, LinkedCell *LC) 2215 2212 { 2216 atom *Walker = NULL;2217 2213 Vector CircleCenter; // center of the circle, i.e. of the band of sphere's centers 2218 2214 Vector CirclePlaneNormal; // normal vector defining the plane this circle lives in … … 2225 2221 double radius; 2226 2222 double alpha, Otheralpha; // angles (i.e. parameter for the circle). 2227 double Nullalpha; // angle between OldSphereCenter and NormalVector of base triangle2228 2223 int N[NDIM], Nlower[NDIM], Nupper[NDIM]; 2229 2224 atom *Candidate = NULL; … … 2371 2366 { 2372 2367 cout << Verbose(2) << "Begin of Find_second_point_for_Tesselation" << endl; 2373 int i;2374 2368 Vector AngleCheck; 2375 atom* Walker;2376 2369 double norm = -1., angle; 2377 2370 LinkedAtoms *List = NULL; … … 2441 2434 int i = 0; 2442 2435 LinkedAtoms *List = NULL; 2443 atom* Walker;2444 2436 atom* FirstPoint; 2445 2437 atom* SecondPoint; … … 2566 2558 ofstream *tempstream = NULL; 2567 2559 char NumberName[255]; 2568 double tmp;2569 2560 2570 2561 atom* Opt_Candidate = NULL; … … 2676 2667 string NameofTempFile(tempbasename); 2677 2668 NameofTempFile.append(NumberName); 2678 for(size_t npos = NameofTempFile.find_first_of(' '); npos != -1; npos = NameofTempFile.find(' ', npos))2669 for(size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos)) 2679 2670 NameofTempFile.erase(npos, 1); 2680 2671 NameofTempFile.append(TecplotSuffix); … … 2690 2681 string NameofTempFile(tempbasename); 2691 2682 NameofTempFile.append(NumberName); 2692 for(size_t npos = NameofTempFile.find_first_of(' '); npos != -1; npos = NameofTempFile.find(' ', npos))2683 for(size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos)) 2693 2684 NameofTempFile.erase(npos, 1); 2694 2685 NameofTempFile.append(Raster3DSuffix); -
molecuilder/src/builder.cpp
r37a050 rbb12e7 628 628 static void ManipulateAtoms(periodentafel *periode, MoleculeListClass *molecules, config *configuration) 629 629 { 630 atom *first, *second, *third, *fourth; 631 Vector **atoms; 630 atom *first, *second; 632 631 molecule *mol = NULL; 633 632 Vector x,y,z,n; // coordinates for absolute point in cell volume 634 633 double *factor; // unit factor if desired 635 double a,b,c;636 634 double bond, min_bond; 637 635 char choice; // menu choice char … … 749 747 static void ManipulateMolecules(periodentafel *periode, MoleculeListClass *molecules, config *configuration) 750 748 { 751 atom *first, *second, *third, *fourth; 752 Vector **atoms; 749 atom *first; 753 750 Vector x,y,z,n; // coordinates for absolute point in cell volume 754 double a,b,c;755 751 int j, axis, count, faktor; 756 752 char choice; // menu choice char 757 bool valid;758 753 molecule *mol = NULL; 759 754 element **Elements; … … 912 907 { 913 908 char choice; // menu choice char 914 bool valid;915 909 Vector center; 916 910 int nr, count; 917 911 molecule *mol = NULL; 918 char *molname = NULL;919 int length;920 912 921 913 cout << Verbose(0) << "==========EDIT MOLECULES=====================" << endl; … … 1030 1022 { 1031 1023 char choice; // menu choice char 1032 bool valid;1033 1024 1034 1025 cout << Verbose(0) << "===========MERGE MOLECULES=====================" << endl; … … 1891 1882 molecule *mol = NULL; 1892 1883 config configuration; 1893 double tmp1;1894 atom *first, *second;1895 1884 char choice; // menu choice char 1896 1885 Vector x,y,z,n; // coordinates for absolute point in cell volume 1897 bool valid; // flag if input was valid or not1898 1886 ifstream test; 1899 1887 ofstream output; … … 1901 1889 char ConfigFileName[MAXSTRINGSIZE]; 1902 1890 char *ElementsFileName = NULL; 1903 int Z; 1904 int j, axis, count, faktor; 1891 int j; 1905 1892 1906 1893 // =========================== PARSE COMMAND LINE OPTIONS ==================================== -
molecuilder/src/ellipsoid.cpp
r37a050 rbb12e7 217 217 int PointsLeft = 0; 218 218 int PointsPicked = 0; 219 double value, threshold;220 219 int Nlower[NDIM], Nupper[NDIM]; 221 220 set<int> PickedAtomNrs; // ordered list of picked atoms … … 274 273 PickedAtomNrs.insert(index); 275 274 } 276 } while (PickedAtomNrs.size() < PointsToPick);275 } while (PickedAtomNrs.size() < (size_t) PointsToPick); 277 276 278 277 index = 0; // now go through all and pick those whose from PickedAtomsNr
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