mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-12-22 20:35:44 +01:00
230 lines
6.2 KiB
C
230 lines
6.2 KiB
C
#include "trexio.h"
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#include <assert.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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int test_write(const char* file_name, const back_end_t backend);
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int test_read(const char* file_name, const back_end_t backend);
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int main() {
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/*============== Main test launcher ================*/
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int rc;
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rc = system("rm -rf test_write.h5");
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assert (rc == 0);
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test_write("test_write.h5", TREXIO_HDF5);
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test_read ("test_write.h5", TREXIO_HDF5);
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rc = system("rm -rf test_write.h5");
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assert (rc == 0);
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rc = system("rm -rf test_write.dir");
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assert (rc == 0);
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test_write("test_write.dir", TREXIO_TEXT);
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test_read ("test_write.dir", TREXIO_TEXT);
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rc = system("rm -rf test_write.dir");
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assert (rc == 0);
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return 0;
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}
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int test_write(const char* file_name, const back_end_t backend) {
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/*======== Test write ===========*/
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trexio_t* file = NULL;
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trexio_exit_code rc;
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// parameters to be written
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int num = 12;
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double charge[12] = {6., 6., 6., 6., 6., 6., 1., 1., 1., 1., 1., 1.};
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double coord[36] = {
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0.00000000 , 1.39250319 , 0.00000000 ,
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-1.20594314 , 0.69625160 , 0.00000000 ,
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-1.20594314 , -0.69625160 , 0.00000000 ,
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0.00000000 , -1.39250319 , 0.00000000 ,
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1.20594314 , -0.69625160 , 0.00000000 ,
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1.20594314 , 0.69625160 , 0.00000000 ,
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-2.14171677 , 1.23652075 , 0.00000000 ,
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-2.14171677 , -1.23652075 , 0.00000000 ,
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0.00000000 , -2.47304151 , 0.00000000 ,
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2.14171677 , -1.23652075 , 0.00000000 ,
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2.14171677 , 1.23652075 , 0.00000000 ,
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0.00000000 , 2.47304151 , 0.00000000 ,
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};
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const char* label[] = {"C" ,
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"Na",
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"ClH asdasdasdas" ,
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"C" ,
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"C 666" ,
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"C" ,
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"H" ,
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"Ru",
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"H" ,
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"H 999asdasd" ,
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"H" ,
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"H" };
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//char labelxxx[] = "C C C Na C C H H H Ru H H";
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char labelxxx[128] = "";
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for (int i=0; i<num; i++){
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strcat(labelxxx,label[i]);
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strcat(labelxxx,TREXIO_DELIM);
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}
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const char* sym = "B3U and some stuff";
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/*================= START OF TEST ==================*/
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// open file in 'write' mode
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file = trexio_open(file_name, 'w', backend);
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assert (file != NULL);
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// check that certain data does not exist in the file
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rc = trexio_has_nucleus_num(file);
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assert (rc == TREXIO_HAS_NOT);
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rc = trexio_has_nucleus_coord(file);
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assert (rc == TREXIO_HAS_NOT);
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// write info in an empty file
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rc = trexio_write_nucleus_num(file,num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_coord(file,coord);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_label(file,labelxxx, 32);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_point_group(file, sym, 32);
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assert (rc == TREXIO_SUCCESS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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// reopen file in 'write' mode
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file = trexio_open(file_name, 'w', backend);
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assert (file != NULL);
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// check if the written data exists in the file
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rc = trexio_has_nucleus_num(file);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_has_nucleus_coord(file);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_has_nucleus_label(file);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_has_nucleus_point_group(file);
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assert (rc == TREXIO_SUCCESS);
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// should not work: try to overwrite the num variable
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rc = trexio_write_nucleus_num(file,25);
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printf("Test error message: %s\n", trexio_string_of_error(rc));
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assert (rc == TREXIO_NUM_ALREADY_EXISTS);
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// should not work: try to overwrite the dset
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coord[0] = 666.666;
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rc = trexio_write_nucleus_coord(file,coord);
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assert (rc == TREXIO_DSET_ALREADY_EXISTS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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// open file again in 'write' mode
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file = trexio_open(file_name, 'w', backend);
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assert (file != NULL);
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// write some missing blocks (e.g. if forgot last time)
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rc = trexio_write_nucleus_charge(file,charge);
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assert (rc == TREXIO_SUCCESS);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST ==================*/
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return 0;
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}
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int test_read(const char* file_name, const back_end_t backend) {
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/*========= Test read ===========*/
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trexio_t* file = NULL;
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trexio_exit_code rc;
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int num;
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double* coord;
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char** label;
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char* labelxxx;
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char* point_group;
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/*================= START OF TEST ==================*/
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// open existing file on 'read' mode [created by test_write]
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file = trexio_open(file_name, 'r', backend);
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assert (file != NULL);
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// read nucleus_num
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rc = trexio_read_nucleus_num(file,&num);
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assert (rc == TREXIO_SUCCESS);
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assert (num == 12);
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// read nucleus_coord
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coord = (double*) calloc(3*num, sizeof(double));
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rc = trexio_read_nucleus_coord(file,coord);
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assert (rc == TREXIO_SUCCESS);
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double x = coord[30] - 2.14171677;
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assert( x*x < 1.e-14);
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// read nucleus_label
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labelxxx = (char*) malloc(num*32*sizeof(char));
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rc = trexio_read_nucleus_label(file,labelxxx, 2);
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//printf("%s\n", trexio_string_of_error(rc));
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//printf("%s\n", labelxxx);
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assert (rc == TREXIO_SUCCESS);
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char * pch;
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pch = strtok(labelxxx, TREXIO_DELIM);
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assert( strcmp(pch, "C") == 0 );
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pch = strtok(NULL, TREXIO_DELIM);
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assert( strcmp(pch, "Na") == 0 );
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point_group = (char*) malloc(32*sizeof(char));
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rc = trexio_read_nucleus_point_group(file, point_group, 6);
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assert (rc == TREXIO_SUCCESS);
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//printf("%s\n", point_group);
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pch = strtok(point_group, " ");
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assert( strcmp(pch, "B3U") == 0 );
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// alternative test when 3 symbols are read from the file to point_group
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/*rc = trexio_read_nucleus_point_group(file, point_group, 3);
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assert (rc == TREXIO_SUCCESS);
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assert( strcmp(point_group, "B3U") == 0 );*/
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free(point_group);
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free(labelxxx);
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// close current session
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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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// read non-existing file, should fail and return NULL
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const char* file_name2 = "test_nonexisting";
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trexio_t* file2 = NULL;
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file2 = trexio_open(file_name2, 'r', backend);
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assert (file2 == NULL);
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/*================= END OF TEST =====================*/
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free(coord);
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return 0;
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}
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