54 lines
1.1 KiB
C
54 lines
1.1 KiB
C
#include "dump2analysis.h"
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void Deallocate(ATOMS *a, int n){
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int i;
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for (i=0; i<n; i++) free(a->elem[i]);
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/* free(a->elem); */
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free(a->id);
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free(a->type);
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free(a->x);
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free(a->y);
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free(a->z);
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free(a->vx);
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free(a->vy);
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free(a->vz);
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free(a->fx);
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free(a->fy);
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free(a->fz);
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}
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void Allocate(ATOMS *a, int n){
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int i;
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a->atoms = n;
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a->elem = malloc(sizeof(char*) * n);
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for (i=0; i<n; i++) a->elem[i] = malloc(sizeof(char) * 8);
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a->id = malloc(sizeof(int) * n);
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a->type = malloc(sizeof(int) * n);
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a->x = malloc(sizeof(double) * n);
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a->y = malloc(sizeof(double) * n);
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a->z = malloc(sizeof(double) * n);
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a->vx = malloc(sizeof(double) * n);
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a->vy = malloc(sizeof(double) * n);
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a->vz = malloc(sizeof(double) * n);
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a->fx = malloc(sizeof(double) * n);
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a->fy = malloc(sizeof(double) * n);
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a->fz = malloc(sizeof(double) * n);
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for (i=0; i<n; i++){
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a->id[i] = 0;
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a->type[i] = 0;
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a->x[i] = 0.0;
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a->y[i] = 0.0;
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a->z[i] = 0.0;
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a->vx[i] = 0.0;
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a->vy[i] = 0.0;
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a->vz[i] = 0.0;
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a->fx[i] = 0.0;
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a->fy[i] = 0.0;
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a->fz[i] = 0.0;
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strcpy(a->elem[i], "");
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}
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}
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