checkxyza.c

/*
    xyza2pipe - a cross conversion environment of NMR spectra
    Copyright 2017-2021 Masashi Yokochi

    https://github.com/yokochi47/xyza2pipe
     forked from http://fermi.pharm.hokudai.ac.jp/olivia/

Licensed under the Apache License, Version 2.0 (the "License");
you may not use this file except in compliance with the License.
You may obtain a copy of the License at

    http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software
distributed under the License is distributed on an "AS IS" BASIS,
WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
See the License for the specific language governing permissions and
limitations under the License.
 */

#include "xyza2pipe.h"

int checkxyza(char filename[])
{
	struct stat _stat;
	FILE *fp;
	char _filename[MAXLONGNAME], buffer[PIPE_HEADERSIZE];
	int fidsize[4] = { 0 };
	int j, k, axisorder[4] = { 0 }, orderaxis[4];
	int data_plane;
	long size = 0;
	float *vp;

	basenamecpy(_filename, filename);

	dimension = 2 + strmatchcount(_filename, "%");

	switch (dimension) {
	case 2:
		strncpy(_filename, filename, MAXLONGNAME);
		break;
	case 3:
		sprintf(_filename, filename, 1);
		break;
	case 4:
		sprintf(_filename, filename, 1, 1);
		break;
	}

	if ((fp = fopen(_filename, "r")) == NULL) {
		fprintf(stderr, "Spectra file %s: Couldn't open.\n", _filename);
		return EXIT_FAILURE;
	}

	stat(_filename, &_stat);
	size = _stat.st_size;

	fprintf(stderr, "Reading %s ...\n", _filename);

	fread(buffer, sizeof(char), size > PIPE_HEADERSIZE ? PIPE_HEADERSIZE : size, fp);

	/* FILE SEARCH */
	vp = (float *) ((void *) (buffer));

	byteswap = 0;

	if (*vp != PIPE_HEADER[0] || *(vp + 2) != PIPE_HEADER[2]) {
		byteswap = (byteswap + 1) % 2;
		swapbyte(sizeof(float), size > PIPE_HEADERSIZE ? PIPE_HEADERSIZE : size, buffer);

		if (*vp != PIPE_HEADER[0] || *(vp + 2) != PIPE_HEADER[2]) {
			fprintf(stderr, "Spectra file: Not NMRPipe file.\n");
			return EXIT_FAILURE;
		}
	}

	vp = (float *) ((void *) (&buffer[36]));

	if (*vp < 2.0 || *vp > 4.0) {
		fprintf(stderr, "Spectra file: Not 2D/3D/4D experiment.\n");
		return EXIT_FAILURE;
	}

	dimension = 0;
	if (*vp == 2.0)
		dimension = 2;
	else if (*vp == 3.0)
		dimension = 3;
	else if (*vp == 4.0)
		dimension = 4;

	vp = (float *) ((void *) (&buffer[880]));

	if (*vp == 0.0) {
		fprintf(stderr, "Spectra file: Time domain dataset.\nExecute Fourier Transform.\n");
		return EXIT_FAILURE;
	}

	vp = (float *) ((void *) (&buffer[888]));

	if (*vp == 0.0) {
		fprintf(stderr, "Spectra file: Time domain dataset.\nExecute Fourier Transform.\n");
		return EXIT_FAILURE;
	}

	vp = (float *) ((void *) (&buffer[220]));

	if (*vp != 1.0) {
		fprintf(stderr, "Spectra file: Complex dataset.\nRemove imaginary part.\n");
		return EXIT_FAILURE;
	}

	vp = (float *) ((void *) (&buffer[224]));

	if (*vp != 1.0) {
		fprintf(stderr, "Spectra file: Complex dataset.\nRemove imaginary part.\n");
		return EXIT_FAILURE;
	}

	vp = (float *) ((void *) (&buffer[884]));

	if (*vp != 0.0) {
		fprintf(stderr, "Spectra file: Warning! Transposed dataset.\n");
		fwrite2mem(header + 884, 0.0);
	}

	/* READ AXIS ORDER */
	vp = (float *) ((void *) (&buffer[96]));
	if (*vp == 2.0)
		axisorder[0] = 0;
	if (*vp == 1.0)
		axisorder[0] = 1;
	if (*vp == 3.0)
		axisorder[0] = 2;
	if (*vp == 4.0)
		axisorder[0] = 3;

	vp = (float *) ((void *) (&buffer[100]));
	if (*vp == 2.0)
		axisorder[1] = 0;
	if (*vp == 1.0)
		axisorder[1] = 1;
	if (*vp == 3.0)
		axisorder[1] = 2;
	if (*vp == 4.0)
		axisorder[1] = 3;

	vp = (float *) ((void *) (&buffer[104]));
	if (*vp == 2.0)
		axisorder[2] = 0;
	if (*vp == 1.0)
		axisorder[2] = 1;
	if (*vp == 3.0)
		axisorder[2] = 2;
	if (*vp == 4.0)
		axisorder[2] = 3;

	vp = (float *) ((void *) (&buffer[108]));
	if (*vp == 2.0)
		axisorder[3] = 0;
	if (*vp == 1.0)
		axisorder[3] = 1;
	if (*vp == 3.0)
		axisorder[3] = 2;
	if (*vp == 4.0)
		axisorder[3] = 3;

	for (j = 0; j < 4; j++) {
		for (k = 0; k < 4; k++) {
			if (axisorder[k] == j)
				orderaxis[j] = k;
		}
	}

	switch (dimension) {
	case 2:
		if (axisorder[0] + axisorder[1] != 1 || axisorder[0] * axisorder[1] != 0 || axisorder[0] == axisorder[1]) {
			fprintf(stderr, "Spectra file: Warning! Irregularly transposed dataset.\n");

			for (j = 0; j < 4; j++)
				axisorder[j] = orderaxis[j] = j;

			fwrite2mem(header + 96, 2.0);
			fwrite2mem(header + 100, 1.0);
			fwrite2mem(header + 104, 3.0);
			fwrite2mem(header + 108, 4.0);
		}
		break;
	case 3:
		if (axisorder[0] + axisorder[1] + axisorder[2] != 3 || axisorder[0] * axisorder[1] * axisorder[2] != 0
				|| axisorder[0] == axisorder[1] || axisorder[1] == axisorder[2] || axisorder[2] == axisorder[0]) {
			fprintf(stderr, "Spectra file: Warning! Irregularly transposed dataset.\n");

			for (j = 0; j < 4; j++)
				axisorder[j] = orderaxis[j] = j;

			fwrite2mem(header + 96, 2.0);
			fwrite2mem(header + 100, 1.0);
			fwrite2mem(header + 104, 3.0);
			fwrite2mem(header + 108, 4.0);
		}
		break;
	case 4:
		if (axisorder[0] + axisorder[1] + axisorder[2] + axisorder[3] != 6
				|| axisorder[0] * axisorder[1] * axisorder[2] * axisorder[3] != 0 || axisorder[0] == axisorder[1]
				|| axisorder[0] == axisorder[2] || axisorder[0] == axisorder[3] || axisorder[1] == axisorder[2]
				|| axisorder[1] == axisorder[3] || axisorder[2] == axisorder[3]) {
			fprintf(stderr, "Spectra file: Warning! Irregularly transposed dataset.\n");

			for (j = 0; j < 4; j++)
				axisorder[j] = orderaxis[j] = j;

			fwrite2mem(header + 96, 2.0);
			fwrite2mem(header + 100, 1.0);
			fwrite2mem(header + 104, 3.0);
			fwrite2mem(header + 108, 4.0);
		}
		break;
	}

	/* READ AXIS NAME */
	j = 64;

	if (byteswap == 1)
		swapbyte(sizeof(float), 32, buffer + j);

	for (k = 0; k < dimension; k++) {
		memcpy(axisname[k], buffer + j + MAXAXISNAME * axisorder[k], MAXAXISNAME);

		if (*axislabel[k] != 0)
			memcpy(axisname[k], axislabel[k], MAXAXISNAME);
	}

	switch (dimension) {
	case 2:
		fprintf(stderr, "Axis Label | %8s  %8s\n", axisname[0], axisname[1]);

		/* READ OBS. FREQ. */
		vp = (float *) ((void *) (&buffer[476]));
		obsfreq[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[872]));
		obsfreq[orderaxis[1]] = *vp;

		fprintf(stderr, "Obs. Freq. | %8.3f  %8.3f [MHz]\n", obsfreq[0], obsfreq[1]);

		/* READ SPECTRAL CENTER */
		vp = (float *) ((void *) (&buffer[264]));
		spcenter[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[268]));
		spcenter[orderaxis[1]] = *vp;

		fprintf(stderr, "Spec.Center| %8.2f  %8.2f [ppm]\n", spcenter[0], spcenter[1]);

		/* READ ORIG. FREQ. */
		vp = (float *) ((void *) (&buffer[404]));
		origfreq[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[996]));
		origfreq[orderaxis[1]] = *vp;

		fprintf(stderr, "Orig.Freq. | %8.2f  %8.2f [Hz]\n", origfreq[0], origfreq[1]);

		/* READ SPECTRAL WIDTH */
		vp = (float *) ((void *) (&buffer[400]));
		spwidth[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[916]));
		spwidth[orderaxis[1]] = *vp;

		fprintf(stderr, "Spec.Width | %8.2f  %8.2f [Hz]\n", spwidth[0], spwidth[1]);

		/* READ DATA SIZE */
		vp = (float *) ((void *) (&buffer[396]));
		datasize[0] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[876]));
		datasize[1] = (int) (*vp);

		fprintf(stderr, "Data Size  | %8d  %8d\n", datasize[0], datasize[1]);

		/* READ FID SIZE */
		vp = (float *) ((void *) (&buffer[1544]));
		fidsize[orderaxis[0]] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[1548]));
		fidsize[orderaxis[1]] = (int) (*vp);

		fprintf(stderr, "FID  Size  | %8d  %8d\n", fidsize[0], fidsize[1]);

		if (usrshift != 0) {

			for (j = 0; j < dimension; j++) {

				if (usrcenter[j] == NULLPPM)
					continue;

				origfreq[j] += (usrcenter[j] - spcenter[j]) * obsfreq[j];
				spcenter[j] = usrcenter[j];
			}

			fprintf(stderr, "Spec.Center| %8.2f  %8.2f [ppm] (USER)\n", spcenter[0], spcenter[1]);
			fprintf(stderr, "Orig.Freq. | %8.2f  %8.2f [Hz]  (USER)\n", origfreq[0], origfreq[1]);
		}

		fputc('\n', stderr);

		data_plane = get_data_plane();

		/* CHECK FILE SIZE */
		if (size != sizeof(float) * data_plane + PIPE_HEADERSIZE) {
			fprintf(stderr, "Spectra file %s: Partially broken. (Actual=%d Expected=%d)\n", filename, (int) (size),
					(int) (sizeof(float)) * data_plane + PIPE_HEADERSIZE);
			return EXIT_FAILURE;
		}
		break;

	case 3:
		fprintf(stderr, "Axis Label | %8s  %8s  %8s\n", axisname[0], axisname[1], axisname[2]);

		/* READ OBS. FREQ. */
		vp = (float *) ((void *) (&buffer[476]));
		obsfreq[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[872]));
		obsfreq[orderaxis[1]] = *vp;

		vp = (float *) ((void *) (&buffer[40]));
		obsfreq[orderaxis[2]] = *vp;

		fprintf(stderr, "Obs. Freq. | %8.3f  %8.3f  %8.3f [MHz]\n", obsfreq[0], obsfreq[1], obsfreq[2]);

		/* READ SPECTRAL CENTER */
		vp = (float *) ((void *) (&buffer[264]));
		spcenter[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[268]));
		spcenter[orderaxis[1]] = *vp;

		vp = (float *) ((void *) (&buffer[272]));
		spcenter[orderaxis[2]] = *vp;

		fprintf(stderr, "Spec.Center| %8.2f  %8.2f  %8.2f [ppm]\n", spcenter[0], spcenter[1], spcenter[2]);

		/* READ ORIG. FREQ. */
		vp = (float *) ((void *) (&buffer[404]));
		origfreq[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[996]));
		origfreq[orderaxis[1]] = *vp;

		vp = (float *) ((void *) (&buffer[48]));
		origfreq[orderaxis[2]] = *vp;

		fprintf(stderr, "Orig.Freq. | %8.2f  %8.2f  %8.2f [Hz]\n", origfreq[0], origfreq[1], origfreq[2]);

		/* READ SPECTRAL WIDTH */
		vp = (float *) ((void *) (&buffer[400]));
		spwidth[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[916]));
		spwidth[orderaxis[1]] = *vp;

		vp = (float *) ((void *) (&buffer[44]));
		spwidth[orderaxis[2]] = *vp;

		fprintf(stderr, "Spec.Width | %8.2f  %8.2f  %8.2f [Hz]\n", spwidth[0], spwidth[1], spwidth[2]);

		/* READ DATA SIZE */
		vp = (float *) ((void *) (&buffer[396]));
		datasize[0] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[876]));
		datasize[1] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[60]));
		datasize[2] = (int) (*vp);

		fprintf(stderr, "Data Size  | %8d  %8d  %8d\n", datasize[0], datasize[1], datasize[2]);

		/* READ FID SIZE */
		vp = (float *) ((void *) (&buffer[1544]));
		fidsize[orderaxis[0]] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[1548]));
		fidsize[orderaxis[1]] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[1552]));
		fidsize[orderaxis[2]] = (int) (*vp);

		fprintf(stderr, "FID  Size  | %8d  %8d  %8d\n", fidsize[0], fidsize[1], fidsize[2]);

		if (usrshift != 0) {

			for (j = 0; j < dimension; j++) {

				if (usrcenter[j] == NULLPPM)
					continue;

				origfreq[j] += (usrcenter[j] - spcenter[j]) * obsfreq[j];
				spcenter[j] = usrcenter[j];
			}

			fprintf(stderr, "Spec.Center| %8.2f  %8.2f  %8.2f [ppm] (USER)\n", spcenter[0], spcenter[1], spcenter[2]);
			fprintf(stderr, "Orig.Freq. | %8.2f  %8.2f  %8.2f [Hz]  (USER)\n", origfreq[0], origfreq[1], origfreq[2]);
		}

		fputc('\n', stderr);

		data_plane = get_data_plane();

		/* CHECK FILE SIZE */
		if (size != sizeof(float) * data_plane + PIPE_HEADERSIZE) {
			fprintf(stderr, "Spectra file %s: Partially broken. (Actual=%d Expected=%d)\n", filename, (int) (size),
					(int) (sizeof(float)) * data_plane + PIPE_HEADERSIZE);
			return EXIT_FAILURE;
		}
		break;

	case 4:
		fprintf(stderr, "Axis Label | %8s  %8s  %8s  %8s\n", axisname[0], axisname[1], axisname[2], axisname[3]);

		/* READ OBS. FREQ. */
		vp = (float *) ((void *) (&buffer[476]));
		obsfreq[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[872]));
		obsfreq[orderaxis[1]] = *vp;

		vp = (float *) ((void *) (&buffer[40]));
		obsfreq[orderaxis[2]] = *vp;

		vp = (float *) ((void *) (&buffer[112]));
		obsfreq[orderaxis[3]] = *vp;

		fprintf(stderr, "Obs. Freq. | %8.3f  %8.3f  %8.3f  %8.3f [MHz]\n", obsfreq[0], obsfreq[1], obsfreq[2], obsfreq[3]);

		/* READ SPECTRAL CENTER */
		vp = (float *) ((void *) (&buffer[264]));
		spcenter[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[268]));
		spcenter[orderaxis[1]] = *vp;

		vp = (float *) ((void *) (&buffer[272]));
		spcenter[orderaxis[2]] = *vp;

		vp = (float *) ((void *) (&buffer[276]));
		spcenter[orderaxis[3]] = *vp;

		fprintf(stderr, "Spec.Center| %8.2f  %8.2f  %8.2f  %8.2f [ppm]\n", spcenter[0], spcenter[1], spcenter[2],
				spcenter[3]);

		/* READ ORIG. FREQ. */
		vp = (float *) ((void *) (&buffer[404]));
		origfreq[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[996]));
		origfreq[orderaxis[1]] = *vp;

		vp = (float *) ((void *) (&buffer[48]));
		origfreq[orderaxis[2]] = *vp;

		vp = (float *) ((void *) (&buffer[120]));
		origfreq[orderaxis[3]] = *vp;

		fprintf(stderr, "Orig.Freq. | %8.2f  %8.2f  %8.2f  %8.2f [Hz]\n", origfreq[0], origfreq[1], origfreq[2], origfreq[3]);

		/* READ SPECTRAL WIDTH */
		vp = (float *) ((void *) (&buffer[400]));
		spwidth[orderaxis[0]] = *vp;

		vp = (float *) ((void *) (&buffer[916]));
		spwidth[orderaxis[1]] = *vp;

		vp = (float *) ((void *) (&buffer[44]));
		spwidth[orderaxis[2]] = *vp;

		vp = (float *) ((void *) (&buffer[116]));
		spwidth[orderaxis[3]] = *vp;

		fprintf(stderr, "Spec.Width | %8.2f  %8.2f  %8.2f  %8.2f [Hz]\n", spwidth[0], spwidth[1], spwidth[2], spwidth[3]);

		/* READ DATA SIZE */
		vp = (float *) ((void *) (&buffer[396]));
		datasize[0] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[876]));
		datasize[1] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[60]));
		datasize[2] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[128]));
		datasize[3] = (int) (*vp);

		fprintf(stderr, "Data Size  | %8d  %8d  %8d  %8d\n", datasize[0], datasize[1], datasize[2], datasize[3]);

		/* READ FID SIZE */
		vp = (float *) ((void *) (&buffer[1544]));
		fidsize[orderaxis[0]] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[1548]));
		fidsize[orderaxis[1]] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[1552]));
		fidsize[orderaxis[2]] = (int) (*vp);

		vp = (float *) ((void *) (&buffer[1556]));
		fidsize[orderaxis[3]] = (int) (*vp);

		fprintf(stderr, "FID  Size  | %8d  %8d  %8d  %8d\n", fidsize[0], fidsize[1], fidsize[2], fidsize[3]);

		if (usrshift != 0) {

			for (j = 0; j < dimension; j++) {

				if (usrcenter[j] == NULLPPM)
					continue;

				origfreq[j] += (usrcenter[j] - spcenter[j]) * obsfreq[j];
				spcenter[j] = usrcenter[j];
			}

			fprintf(stderr, "Spec.Center| %8.2f  %8.2f  %8.2f  %8.2f [ppm] (USER)\n", spcenter[0], spcenter[1], spcenter[2],
					spcenter[3]);
			fprintf(stderr, "Orig.Freq. | %8.2f  %8.2f  %8.2f  %8.2f [Hz]  (USER)\n", origfreq[0], origfreq[1], origfreq[2],
					origfreq[3]);
		}

		fputc('\n', stderr);

		data_plane = get_data_plane();

		/* CHECK FILE SIZE */
		if (size != sizeof(float) * data_plane + PIPE_HEADERSIZE) {
			fprintf(stderr, "Spectra file %s: Partially broken. (Actual=%d Expected=%d)\n", filename, (int) (size),
					(int) (sizeof(float)) * data_plane + PIPE_HEADERSIZE);
			return EXIT_FAILURE;
		}
		break;
	}

	memcpy(header, buffer, PIPE_HEADERSIZE);

	if (usrshift != 0) {
		switch (dimension) {
		case 4:
			fwrite2mem(header + 276, spcenter[3]);

			fwrite2mem(header + 120, origfreq[3]);
			/* no break */

		case 3:
			fwrite2mem(header + 272, spcenter[2]);

			fwrite2mem(header + 48, origfreq[2]);
			/* no break */

		case 2:
			fwrite2mem(header + 264, spcenter[0]);
			fwrite2mem(header + 268, spcenter[1]);

			fwrite2mem(header + 404, origfreq[0]);
			fwrite2mem(header + 996, origfreq[1]);

			break;
		}
	}

	return 0;
}