mirror of
https://github.com/arcan1s/moldyn.git
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Added lib 'coords.c'
This commit is contained in:
arcan1s
215
stat/stat_gen.ui
215
stat/stat_gen.ui
@ -1,215 +0,0 @@
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||||
<?xml version="1.0" encoding="UTF-8"?>
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||||
<ui version="4.0">
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||||
<class>Form</class>
|
||||
<widget class="QWidget" name="Form">
|
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<property name="geometry">
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<rect>
|
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<x>0</x>
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<y>0</y>
|
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<width>461</width>
|
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<height>329</height>
|
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</rect>
|
||||
</property>
|
||||
<property name="windowTitle">
|
||||
<string>Form</string>
|
||||
</property>
|
||||
<widget class="QPushButton" name="pushButton">
|
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<property name="geometry">
|
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<rect>
|
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<x>360</x>
|
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<y>300</y>
|
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<width>91</width>
|
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<height>24</height>
|
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</rect>
|
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</property>
|
||||
<property name="text">
|
||||
<string>Cancel</string>
|
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</property>
|
||||
</widget>
|
||||
<widget class="QPushButton" name="pushButton_2">
|
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<property name="geometry">
|
||||
<rect>
|
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<x>260</x>
|
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<y>300</y>
|
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<width>91</width>
|
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<height>24</height>
|
||||
</rect>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Ok</string>
|
||||
</property>
|
||||
</widget>
|
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<widget class="QLineEdit" name="lineEdit">
|
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<property name="geometry">
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<rect>
|
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<x>70</x>
|
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<y>10</y>
|
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<width>291</width>
|
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<height>23</height>
|
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</rect>
|
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</property>
|
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</widget>
|
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<widget class="QLabel" name="label">
|
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<property name="geometry">
|
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<rect>
|
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<x>10</x>
|
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<y>10</y>
|
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<width>61</width>
|
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<height>21</height>
|
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</rect>
|
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</property>
|
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<property name="text">
|
||||
<string>Mask</string>
|
||||
</property>
|
||||
</widget>
|
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<widget class="QLabel" name="label_2">
|
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<property name="geometry">
|
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<rect>
|
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<x>10</x>
|
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<y>30</y>
|
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<width>101</width>
|
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<height>21</height>
|
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</rect>
|
||||
</property>
|
||||
<property name="text">
|
||||
<string>Trajectory step:</string>
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||||
</property>
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||||
</widget>
|
||||
<widget class="QLineEdit" name="lineEdit_2">
|
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<property name="geometry">
|
||||
<rect>
|
||||
<x>120</x>
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<y>50</y>
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<width>91</width>
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<height>23</height>
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</rect>
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</property>
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</widget>
|
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<widget class="QLabel" name="label_3">
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<property name="geometry">
|
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<rect>
|
||||
<x>70</x>
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<y>50</y>
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<width>51</width>
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<height>21</height>
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</rect>
|
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</property>
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||||
<property name="text">
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||||
<string>first</string>
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||||
</property>
|
||||
</widget>
|
||||
<widget class="QLineEdit" name="lineEdit_3">
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<property name="geometry">
|
||||
<rect>
|
||||
<x>270</x>
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<y>50</y>
|
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<width>91</width>
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||||
<height>23</height>
|
||||
</rect>
|
||||
</property>
|
||||
</widget>
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||||
<widget class="QLabel" name="label_4">
|
||||
<property name="geometry">
|
||||
<rect>
|
||||
<x>220</x>
|
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<y>50</y>
|
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<width>51</width>
|
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<height>21</height>
|
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</rect>
|
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</property>
|
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<property name="text">
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||||
<string>last</string>
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</property>
|
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</widget>
|
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<widget class="QLabel" name="label_5">
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<property name="geometry">
|
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<rect>
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<x>10</x>
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<y>70</y>
|
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<width>101</width>
|
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<height>21</height>
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||||
</rect>
|
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</property>
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||||
<property name="text">
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||||
<string>Cell dimension:</string>
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||||
</property>
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||||
</widget>
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||||
<widget class="QLineEdit" name="lineEdit_4">
|
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<property name="geometry">
|
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<rect>
|
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<x>30</x>
|
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<y>90</y>
|
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<width>91</width>
|
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<height>23</height>
|
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</rect>
|
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</property>
|
||||
</widget>
|
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<widget class="QLabel" name="label_8">
|
||||
<property name="geometry">
|
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<rect>
|
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<x>10</x>
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<y>90</y>
|
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<width>21</width>
|
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<height>21</height>
|
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</rect>
|
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</property>
|
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<property name="text">
|
||||
<string>a</string>
|
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</property>
|
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</widget>
|
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<widget class="QLineEdit" name="lineEdit_5">
|
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<property name="geometry">
|
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<rect>
|
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<x>150</x>
|
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<y>90</y>
|
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<width>91</width>
|
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<height>23</height>
|
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</rect>
|
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</property>
|
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<property name="text">
|
||||
<string/>
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||||
</property>
|
||||
</widget>
|
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<widget class="QLabel" name="label_9">
|
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<property name="geometry">
|
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<rect>
|
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<x>130</x>
|
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<y>90</y>
|
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<width>21</width>
|
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<height>21</height>
|
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</rect>
|
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</property>
|
||||
<property name="text">
|
||||
<string>b</string>
|
||||
</property>
|
||||
</widget>
|
||||
<widget class="QLabel" name="label_10">
|
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<property name="geometry">
|
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<rect>
|
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<x>250</x>
|
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<y>90</y>
|
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<width>21</width>
|
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<height>21</height>
|
||||
</rect>
|
||||
</property>
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||||
<property name="text">
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||||
<string>c</string>
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||||
</property>
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||||
</widget>
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||||
<widget class="QLineEdit" name="lineEdit_6">
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<property name="geometry">
|
||||
<rect>
|
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<x>270</x>
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<y>90</y>
|
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<width>91</width>
|
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<height>23</height>
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||||
</rect>
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||||
</property>
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||||
<property name="text">
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||||
<string/>
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||||
</property>
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||||
</widget>
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||||
</widget>
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||||
<resources/>
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||||
<connections/>
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</ui>
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||||
BIN
stat_new/coords
Executable file
BIN
stat_new/coords
Executable file
Binary file not shown.
289
stat_new/coords.c
Normal file
289
stat_new/coords.c
Normal file
@ -0,0 +1,289 @@
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/* Usage:
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* reading_coords(filename, label, coords)
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*/
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#include <math.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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char conv (int fnumb, int dig_pos)
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{
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int d, h, o;
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char const digit[] = "0123456789";
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h = fnumb / 100;
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d = (fnumb % 100) / 10;
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o = fnumb % 10;
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if (dig_pos == 1) return digit[o];
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if (dig_pos == 2) return digit[d];
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if (dig_pos == 3) return digit[h];
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else return digit[0];
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}
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int reading_coords (char *filename, int type_inter, int *label_atom, float *cell, int *label_mol, int *num_atoms, float *coords, int *type_atoms)
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/* filename - name of file with coordinates
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* type_inter - type interaction (number of molecules for interaction)
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* label_atom - types of atom for interaction
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* cell - cell dimention
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* label_mol - massive of numbers of molecule for atoms
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* num_atoms - number of atoms for writing coordinates
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* coords - massive of coordinates
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* type_atoms - massive of atom types for atoms
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*/
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{
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char file_string[256];
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int atoms, i, j, tr_num_atoms, ref_mol, x, y, z;
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float not_tr_coords[750000], ref[3];
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FILE *inp;
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*num_atoms = 0;
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// Reading file
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inp = fopen (filename, "r+");
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if (inp == NULL)
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return 1;
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fscanf (inp, "%i", &atoms);
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for (i=0; i<atoms; i++)
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{
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fgets (file_string, 256, inp);
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for (j=0; j<type_inter; j++)
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if (atoi (&file_string[47]) == label_atom[j])
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{
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not_tr_coords[3**num_atoms+0] = atof (&file_string[10]);
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not_tr_coords[3**num_atoms+1] = atof (&file_string[23]);
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not_tr_coords[3**num_atoms+2] = atof (&file_string[35]);
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label_mol[*num_atoms] = atoi (&file_string[53]);
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type_atoms[*num_atoms] = j;
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*num_atoms = *num_atoms + 1;
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}
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}
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fclose (inp);
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// Translation
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tr_num_atoms = *num_atoms;
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for (i=0; i<*num_atoms; i++)
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for (j=0; j<3; j++)
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coords[3*i+j] = not_tr_coords[3*i+j];
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// Assign initial value to reference coordinates
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ref_mol = label_mol[0];
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for (i=0; i<3; i++)
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ref[i] = coords[i];
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for (i=0; i<*num_atoms; i++)
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{
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if (label_mol[i] != ref_mol)
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{
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ref_mol = label_mol[i];
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for (j=0; j<3; j++)
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ref[j] = not_tr_coords[3*i+j];
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}
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for (x=0; x<3; x++)
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{
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if (ref[x] >= 0.0)
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// if xyz >= 0.0 A
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{
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for (j=0; j<3; j++)
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if (j == x)
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j];
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else
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
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label_mol[tr_num_atoms] = label_mol[i];
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type_atoms[tr_num_atoms] = type_atoms[i];
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tr_num_atoms++;
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}
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else
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// if xyz < 0.0 A
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{
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for (j=0; j<3; j++)
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if (j == x)
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j];
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else
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
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label_mol[tr_num_atoms] = label_mol[i];
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type_atoms[tr_num_atoms] = type_atoms[i];
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tr_num_atoms++;
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}
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}
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for (x=0; x<3; x++)
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{
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for (y=x+1; y<3; y++)
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{
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if ((ref[x] >= 0.0) && (ref[y] >= 0.0))
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// if xyz and xyz >= 0.0 A
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{
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for (j=0; j<3; j++)
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if ((j == x) || (j == y))
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j];
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else
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
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label_mol[tr_num_atoms] = label_mol[i];
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type_atoms[tr_num_atoms] = type_atoms[i];
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tr_num_atoms++;
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}
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if ((ref[x] < 0.0) && (ref[y] < 0.0))
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// if xyz and xyz < 0.0 A
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{
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for (j=0; j<3; j++)
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if ((j == x) || (j == y))
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j];
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else
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
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|
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label_mol[tr_num_atoms] = label_mol[i];
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type_atoms[tr_num_atoms] = type_atoms[i];
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tr_num_atoms++;
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}
|
||||
}
|
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|
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for (y=0; y<3; y++)
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if ((ref[x] < 0.0) && (ref[y] >= 0.0))
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||||
// if xyz OR xyz >= 0.0
|
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{
|
||||
for (j=0; j<3; j++)
|
||||
{
|
||||
if (j == x)
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j];
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||||
if (j == y)
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coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j];
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if ((j != x) && (j != y))
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||||
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
|
||||
}
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||||
|
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label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
}
|
||||
|
||||
if ((ref[0] >= 0.0) && (ref[1] >= 0.0) && (ref[2] >= 0.0))
|
||||
// if x and y and z >= 0.0 A
|
||||
{
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
|
||||
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
|
||||
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2];
|
||||
|
||||
label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
|
||||
if ((ref[0] >= 0.0) && (ref[1] >= 0.0) && (ref[2] < 0.0))
|
||||
// if x and y >= 0.0 A and z < 0.0 A
|
||||
{
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
|
||||
|
||||
label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
|
||||
if ((ref[0] >= 0.0) && (ref[1] < 0.0) && (ref[2] >= 0.0))
|
||||
// if x and z >= 0.0 A and y < 0.0 A
|
||||
{
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
|
||||
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1];
|
||||
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2];
|
||||
|
||||
label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
|
||||
if ((ref[0] < 0.0) && (ref[1] >= 0.0) && (ref[2] >= 0.0))
|
||||
// if y and z >= 0.0 A and x < 0.0 A
|
||||
{
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
|
||||
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
|
||||
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2];
|
||||
|
||||
label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
|
||||
if ((ref[0] < 0.0) && (ref[1] < 0.0) && (ref[2] >= 0.0))
|
||||
// if x and y < 0.0 A and z >= 0.0 A
|
||||
{
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
|
||||
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1];
|
||||
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2];
|
||||
|
||||
label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
|
||||
if ((ref[0] < 0.0) && (ref[1] >= 0.0) && (ref[2] < 0.0))
|
||||
// if x and z < 0.0 A and y >= 0.0 A
|
||||
{
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
|
||||
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
|
||||
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
|
||||
|
||||
label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
|
||||
if ((ref[0] >= 0.0) && (ref[1] < 0.0) && (ref[2] < 0.0))
|
||||
// if x >= 0.0 A and y and z < 0.0 A
|
||||
{
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
|
||||
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1];
|
||||
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
|
||||
|
||||
label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
|
||||
if ((ref[0] < 0.0) && (ref[1] < 0.0) && (ref[2] < 0.0))
|
||||
// if x and y and z < 0.0 A
|
||||
{
|
||||
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
|
||||
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1];
|
||||
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
|
||||
|
||||
label_mol[tr_num_atoms] = label_mol[i];
|
||||
type_atoms[tr_num_atoms] = type_atoms[i];
|
||||
tr_num_atoms++;
|
||||
}
|
||||
}
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
int main (int argc, char *argv[])
|
||||
{
|
||||
// int i, label_atom[5], label_mol[200000], num_atoms, type_atoms[200000];
|
||||
// float a[600000], cell[3];
|
||||
//
|
||||
// for (i=0; i<5; i++)
|
||||
// label_atom[i] = 0;
|
||||
// label_atom[0] = 1;
|
||||
// cell[0] = 34.8616;
|
||||
// cell[1] = 34.7930;
|
||||
// cell[2] = 34.7925;
|
||||
//
|
||||
// reading_coords ("oct.001", 1, label_atom, cell, label_mol, &num_atoms, a, type_atoms);
|
||||
|
||||
return 0;
|
||||
}
|
||||
3241
stat_new/oct.001
Executable file
3241
stat_new/oct.001
Executable file
File diff suppressed because it is too large
Load Diff
30
stat_new/test/test_0.c
Normal file
30
stat_new/test/test_0.c
Normal file
@ -0,0 +1,30 @@
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
|
||||
|
||||
int test_func(float* test)
|
||||
{
|
||||
int i, j;
|
||||
|
||||
*test = 3.0;
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
int main (int argc, char *argv[])
|
||||
{
|
||||
int i, j;
|
||||
float test;
|
||||
|
||||
test = 0.0;
|
||||
printf ("%3.1f\n", test);
|
||||
|
||||
printf ("Done\n");
|
||||
|
||||
test_func(&test);
|
||||
|
||||
printf ("%3.1f\n", test);
|
||||
|
||||
return 0;
|
||||
}
|
||||
35
stat_new/test/test_1.c
Normal file
35
stat_new/test/test_1.c
Normal file
@ -0,0 +1,35 @@
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
|
||||
|
||||
int test_func(float *test)
|
||||
{
|
||||
int i, j;
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
test[i] = i;
|
||||
printf("\n%lf\n", test[1]);
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
int main (int argc, char *argv[])
|
||||
{
|
||||
int i, j;
|
||||
float test[3];
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
test[i] = 0.0;
|
||||
for (i=0; i<3; i++)
|
||||
printf ("%3.1f\n", test[i]);
|
||||
|
||||
printf ("Done\n");
|
||||
|
||||
test_func(test);
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
printf ("%3.1f\n", test[i]);
|
||||
|
||||
return 0;
|
||||
}
|
||||
38
stat_new/test/test_2.c
Normal file
38
stat_new/test/test_2.c
Normal file
@ -0,0 +1,38 @@
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
|
||||
|
||||
int test_func(int **test)
|
||||
{
|
||||
int i, j;
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
for (j=0; j<3; j++)
|
||||
test[i][j] = 3;
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
int main (int argc, char *argv[])
|
||||
{
|
||||
int i, j;
|
||||
int test[3][3];
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
for (j=0; j<3; j++)
|
||||
test[i][j] = 0;
|
||||
for (i=0; i<3; i++)
|
||||
for (j=0; j<3; j++)
|
||||
printf ("%i\n", test[i][j]);
|
||||
|
||||
printf ("Done\n");
|
||||
|
||||
test_func((int **) test);
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
for (j=0; j<3; j++)
|
||||
printf ("%i\n", test[i][j]);
|
||||
|
||||
return 0;
|
||||
}
|
||||
37
stat_new/test/test_2.cpp
Normal file
37
stat_new/test/test_2.cpp
Normal file
@ -0,0 +1,37 @@
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
|
||||
|
||||
int test_func(int (&test)[3][3])
|
||||
{
|
||||
int i, j;
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
test[i][i] = 3;
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
int main (int argc, char *argv[])
|
||||
{
|
||||
int i, j;
|
||||
int test[3][3];
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
for (j=0; j<3; j++)
|
||||
test[i][j] = 0;
|
||||
for (i=0; i<3; i++)
|
||||
for (j=0; j<3; j++)
|
||||
printf ("%i\n", test[i][j]);
|
||||
|
||||
printf ("Done\n");
|
||||
|
||||
test_func(test);
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
for (j=0; j<3; j++)
|
||||
printf ("%i\n", test[i][j]);
|
||||
|
||||
return 0;
|
||||
}
|
||||
Reference in New Issue
Block a user