|
Last change
on this file since 00b5802 was ef87ee, checked in by Frederik Heber <heber@…>, 16 years ago |
|
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@…>
|
-
Property mode
set to
100644
|
|
File size:
1.9 KB
|
| Line | |
|---|
| 1 | using namespace std;
|
|---|
| 2 | #include <iostream>
|
|---|
| 3 | #include <iomanip>
|
|---|
| 4 | #include <fstream>
|
|---|
| 5 | #include <sstream>
|
|---|
| 6 | #include <math.h>
|
|---|
| 7 | #include <string>
|
|---|
| 8 |
|
|---|
| 9 | #include "version.h"
|
|---|
| 10 |
|
|---|
| 11 | int main(int argc, char **argv) {
|
|---|
| 12 |
|
|---|
| 13 | double avg, dev;
|
|---|
| 14 | double tmp;
|
|---|
| 15 | int j, zaehler;
|
|---|
| 16 | int firstcol, lastcol;
|
|---|
| 17 | double ecut;
|
|---|
| 18 | int flag;
|
|---|
| 19 | string zeile;
|
|---|
| 20 | stringstream line;
|
|---|
| 21 |
|
|---|
| 22 | cout << ESPACKVersion << endl;
|
|---|
| 23 |
|
|---|
| 24 | if (argc < 4) {
|
|---|
| 25 | cout << "Usage: " << argv[0] << " <firstCol> <lastCol> <X> <File>\n";
|
|---|
| 26 | return(1);
|
|---|
| 27 | }
|
|---|
| 28 | line.str(argv[1]);
|
|---|
| 29 | line >> firstcol;
|
|---|
| 30 | line.clear();
|
|---|
| 31 | line.str(argv[2]);
|
|---|
| 32 | line >> lastcol;
|
|---|
| 33 | line.clear();
|
|---|
| 34 | line.str(argv[3]);
|
|---|
| 35 | line >> ecut;
|
|---|
| 36 | cout << "Going from " << firstcol << " to " << lastcol << " with Ecut of " << ecut << "." << endl;
|
|---|
| 37 |
|
|---|
| 38 | // get average
|
|---|
| 39 | avg = 0.;
|
|---|
| 40 | zaehler=0;
|
|---|
| 41 | ifstream test(argv[4]);
|
|---|
| 42 | if (test == NULL) { cout << "Can't open File " << argv[4] << "\n"; return(255); }
|
|---|
| 43 | flag=1;
|
|---|
| 44 | //cout << "Looking for " << ecut << " \n";
|
|---|
| 45 | while (getline(test, zeile, '\n')) {
|
|---|
| 46 | //cout << zeile;
|
|---|
| 47 | istringstream input(zeile);
|
|---|
| 48 | input >> ws >> tmp;
|
|---|
| 49 | if (tmp==(double)ecut) { // found correct line!
|
|---|
| 50 | for (j=2;j<=lastcol;j++)
|
|---|
| 51 | if (!input.eof()) {
|
|---|
| 52 | input >> ws >> tmp;
|
|---|
| 53 | if (j >= firstcol) {
|
|---|
| 54 | avg += tmp;
|
|---|
| 55 | zaehler++;
|
|---|
| 56 | }
|
|---|
| 57 | }
|
|---|
| 58 | }
|
|---|
| 59 | }
|
|---|
| 60 | test.clear();
|
|---|
| 61 | test.seekg(ios::beg);
|
|---|
| 62 | if (zaehler != 0) avg /= zaehler;
|
|---|
| 63 |
|
|---|
| 64 | // get deviation
|
|---|
| 65 | dev = 0.;
|
|---|
| 66 | zaehler=0;
|
|---|
| 67 | flag=1;
|
|---|
| 68 | while (getline(test, zeile, '\n')) {
|
|---|
| 69 | istringstream input(zeile);
|
|---|
| 70 | input >> ws >> tmp;
|
|---|
| 71 | if (tmp==(double)ecut) { // found correct line!
|
|---|
| 72 | for (j=2;j<=lastcol;j++)
|
|---|
| 73 | if (!input.eof()) {
|
|---|
| 74 | input >> ws >> tmp;
|
|---|
| 75 | if (j >= firstcol) {
|
|---|
| 76 | dev += (tmp - avg)*(tmp - avg);
|
|---|
| 77 | zaehler++;
|
|---|
| 78 | }
|
|---|
| 79 | }
|
|---|
| 80 | }
|
|---|
| 81 | }
|
|---|
| 82 | test.close();
|
|---|
| 83 | //dev = 1/(zaehler)*dev;
|
|---|
| 84 | if (dev != 0) dev /= zaehler;
|
|---|
| 85 |
|
|---|
| 86 | cout << setprecision(8) << avg << "\t" << setprecision(8) << sqrt(dev) << "\n";
|
|---|
| 87 | return(0);
|
|---|
| 88 | }
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
