mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-12-23 12:56:53 +01:00
319 lines
7.9 KiB
C
319 lines
7.9 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_read();
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int test_write();
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int test_h5read();
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int test_h5write();
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int main() {
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/*============== Main test launcher ================*/
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test_h5write();
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test_h5read();
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test_write();
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test_read();
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printf("Test error message: %s\n", trexio_string_of_error(TREXIO_INVALID_ARG_2));
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return 0 ;
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}
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int test_h5write() {
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/*======== Test write using HDF5 backend ===========*/
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const char* file_name = "test_write.h5";
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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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"C" ,
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"C" ,
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"C" ,
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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" ,
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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,"\n");
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}
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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', TREXIO_HDF5);
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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_charge(file,charge);
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assert (rc == TREXIO_SUCCESS);
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//rc = trexio_write_nucleus_label(file,label);
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rc = trexio_write_nucleus_label(file,labelxxx);
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assert (rc == TREXIO_SUCCESS);
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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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// should not work: try to overwrite the nucleus_num
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rc = trexio_write_nucleus_num(file,25);
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assert (rc == TREXIO_NUM_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 'append' mode
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file = trexio_open(file_name, 'a', TREXIO_HDF5);
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assert (file != NULL);
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// read the nucleus_num from existing file
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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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// overwrite the nucleus_coord
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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_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_h5read() {
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/*========= Test read using HDF5 backend ===========*/
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const char* file_name = "test_write.h5";
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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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/*================= START OF TEST ==================*/
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// open existing file on 'read' mode [created by test_h5write()]
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file = trexio_open(file_name, 'r', TREXIO_HDF5);
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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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size_t max_str_len = 16;
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label = (char**) malloc(num*sizeof(char*));
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for (int i=0; i<num; i++){
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label[i] = (char*) malloc(max_str_len*sizeof(char));
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}
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labelxxx = (char*) malloc(num*4*sizeof(char*));
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rc = trexio_read_nucleus_label(file,labelxxx);
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//rc = trexio_read_nucleus_label(file,label);
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assert (rc == TREXIO_SUCCESS);
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printf("%s\n", labelxxx);
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//assert( strcmp(label[1], "Na") == 0 );
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char * pch;
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pch = strtok(labelxxx, "\n");
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assert( strcmp(pch, "C") == 0 );
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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.h5";
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trexio_t* file2 = NULL;
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file2 = trexio_open(file_name2, 'r', TREXIO_HDF5);
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assert (file2 == NULL);
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// append non-existing file, should fail and return NULL
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trexio_t* file3 = NULL;
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file3 = trexio_open(file_name2, 'a', TREXIO_HDF5);
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assert (file3 == NULL);
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/*================= END OF TEST =====================*/
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free(coord);
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for (int i=0; i<num; i++){
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free(label[i]);
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}
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free(label);
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free(labelxxx);
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return 0;
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}
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int test_write() {
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/*========= Test write using TEXT backend ===========*/
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const char* file_name = "trexio_test";
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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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float 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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/*================= START OF TEST ==================*/
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file = trexio_open(file_name, 'w', TREXIO_TEXT);
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assert (file != NULL);
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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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rc = trexio_write_nucleus_num(file,num);
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assert (rc == TREXIO_SUCCESS);
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rc = trexio_write_nucleus_charge_32(file,charge);
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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_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_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() {
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/*========= Test read using TEXT backend ===========*/
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const char* file_name = "trexio_test";
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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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float* charge;
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double* coord;
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/*================= START OF TEST ==================*/
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file = trexio_open(file_name, 'r', TREXIO_TEXT);
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assert (file != NULL);
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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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charge = (float*) calloc(num, sizeof(float));
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rc = trexio_read_nucleus_charge_32(file,charge);
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assert (rc == TREXIO_SUCCESS);
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assert(charge[10] == 1.);
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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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rc = trexio_close(file);
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assert (rc == TREXIO_SUCCESS);
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/*================= END OF TEST =====================*/
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free(charge);
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free(coord);
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return 0;
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}
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