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Last change
on this file since 59b70a was ef87ee, checked in by Frederik Heber <heber@…>, 16 years ago |
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Added versioning to each executable.
- credits to Ralf Wildenhues for writing the Makefile.am code
- version.c section added to Makefile.am (pcp, molecuilder and util)
- src/version.h to each pcp, molecuilder and util
- each of the executables includes version.h and prints version in main()
Signed-off-by: Frederik Heber <heber@…>
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Property mode
set to
100644
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File size:
1.9 KB
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| 1 | using namespace std;
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| 2 | #include <iostream>
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| 3 | #include <iomanip>
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| 4 | #include <fstream>
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| 5 | #include <sstream>
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| 6 | #include <math.h>
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| 7 | #include <string>
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| 8 |
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| 9 | #include "version.h"
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| 10 |
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| 11 | int main(int argc, char **argv) {
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| 12 |
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| 13 | double avg, dev;
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| 14 | double tmp;
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| 15 | int j, zaehler;
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| 16 | int firstcol, lastcol;
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| 17 | double ecut;
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| 18 | int flag;
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| 19 | string zeile;
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| 20 | stringstream line;
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| 21 |
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| 22 | cout << ESPACKVersion << endl;
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| 23 |
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| 24 | if (argc < 4) {
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| 25 | cout << "Usage: " << argv[0] << " <firstCol> <lastCol> <X> <File>\n";
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| 26 | return(1);
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| 27 | }
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| 28 | line.str(argv[1]);
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| 29 | line >> firstcol;
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| 30 | line.clear();
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| 31 | line.str(argv[2]);
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| 32 | line >> lastcol;
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| 33 | line.clear();
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| 34 | line.str(argv[3]);
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| 35 | line >> ecut;
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| 36 | cout << "Going from " << firstcol << " to " << lastcol << " with Ecut of " << ecut << "." << endl;
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| 37 |
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| 38 | // get average
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| 39 | avg = 0.;
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| 40 | zaehler=0;
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| 41 | ifstream test(argv[4]);
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| 42 | if (test == NULL) { cout << "Can't open File " << argv[4] << "\n"; return(255); }
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| 43 | flag=1;
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| 44 | //cout << "Looking for " << ecut << " \n";
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| 45 | while (getline(test, zeile, '\n')) {
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| 46 | //cout << zeile;
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| 47 | istringstream input(zeile);
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| 48 | input >> ws >> tmp;
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| 49 | if (tmp==(double)ecut) { // found correct line!
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| 50 | for (j=2;j<=lastcol;j++)
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| 51 | if (!input.eof()) {
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| 52 | input >> ws >> tmp;
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| 53 | if (j >= firstcol) {
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| 54 | avg += tmp;
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| 55 | zaehler++;
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| 56 | }
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| 57 | }
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| 58 | }
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| 59 | }
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| 60 | test.clear();
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| 61 | test.seekg(ios::beg);
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| 62 | if (zaehler != 0) avg /= zaehler;
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| 63 |
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| 64 | // get deviation
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| 65 | dev = 0.;
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| 66 | zaehler=0;
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| 67 | flag=1;
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| 68 | while (getline(test, zeile, '\n')) {
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| 69 | istringstream input(zeile);
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| 70 | input >> ws >> tmp;
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| 71 | if (tmp==(double)ecut) { // found correct line!
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| 72 | for (j=2;j<=lastcol;j++)
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| 73 | if (!input.eof()) {
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| 74 | input >> ws >> tmp;
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| 75 | if (j >= firstcol) {
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| 76 | dev += (tmp - avg)*(tmp - avg);
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| 77 | zaehler++;
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| 78 | }
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| 79 | }
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| 80 | }
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| 81 | }
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| 82 | test.close();
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| 83 | //dev = 1/(zaehler)*dev;
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| 84 | if (dev != 0) dev /= zaehler;
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| 85 |
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| 86 | cout << setprecision(8) << avg << "\t" << setprecision(8) << sqrt(dev) << "\n";
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| 87 | return(0);
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| 88 | }
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