mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-08-25 14:41:44 +02:00
96 lines
1.9 KiB
C
96 lines
1.9 KiB
C
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#include "trio.h"
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#include <assert.h>
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#include <stdint.h>
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#include <stdio.h>
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#include <stdlib.h>
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int test_read();
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int test_write();
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int main() {
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test_write();
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test_read();
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return 0 ;
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}
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int test_write() {
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const char* file_name = "trio_test";
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trio_t* file = NULL;
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trio_exit_code rc;
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int64_t 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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file = trio_create(file_name, TRIO_TEXT);
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rc = trio_write_nucleus_num(file,num);
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rc = trio_write_nucleus_charge(file,charge);
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rc = trio_write_nucleus_coord(file,coord);
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if (rc == TRIO_SUCCESS) {
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printf("SUCCESS\n");
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} else {
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printf("FAILURE\n");
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}
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trio_close(file);
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return 0;
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}
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int test_read() {
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const char* file_name = "trio_test";
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trio_t* file = NULL;
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trio_exit_code rc;
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int64_t num;
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double* charge;
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double* coord;
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file = trio_create(file_name, TRIO_TEXT);
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rc = trio_read_nucleus_num(file,&num);
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assert (num == 12);
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charge = (double*) calloc(num, sizeof(double));
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rc = trio_read_nucleus_charge(file,charge);
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assert(charge[10] == 1.);
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coord = (double*) calloc(3*num, sizeof(double));
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rc = trio_read_nucleus_coord(file,coord);
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double x = coord[30] - 2.14171677;
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assert( x*x < 1.e-12);
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if (rc == TRIO_SUCCESS) {
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printf("SUCCESS\n");
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} else {
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printf("FAILURE\n");
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}
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trio_close(file);
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return 0;
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}
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