librelion-dev-common 1.4+dfsg-1build1 / usr / include / relion-1.4 / src / rwMRC.h

/***************************************************************************
 *
 * Author: "Sjors H.W. Scheres"
 * MRC Laboratory of Molecular Biology
 *
 * This program is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 2 of the License, or
 * (at your option) any later version.
 *
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * This complete copyright notice must be included in any revised version of the
 * source code. Additional authorship citations may be added, but existing
 * author citations must be preserved.
 ***************************************************************************/
/*
        Based on rwMRC.h
        Header file for reading and writing MRC files
        Format: 3D crystallographic image file format for the MRC package
        Author: Bernard Heymann
        Created: 19990321       Modified: 20030723
*/

#ifndef RWMRC_H
#define RWMRC_H

#ifdef HAVE_CONFIG_H
#include "config.h"
#endif 

#define MRCSIZE    1024 // Minimum size of the MRC header (when nsymbt = 0)

///@defgroup MRC MRC File format
///@ingroup ImageFormats

/** MRC Old Header
  * @ingroup MRC
*/
struct MRCheadold
{          // file header for MRC data
    int nx;              //  0   0       image size
    int ny;              //  1   4
    int nz;              //  2   8
    int mode;            //  3           0=uchar,1=short,2=float
    int nxStart;         //  4           unit cell offset
    int nyStart;         //  5
    int nzStart;         //  6
    int mx;              //  7           unit cell size in voxels
    int my;              //  8
    int mz;              //  9
    float a;             // 10   40      cell dimensions in A
    float b;             // 11
    float c;             // 12
    float alpha;         // 13           cell angles in degrees
    float beta;          // 14
    float gamma;         // 15
    int mapc;            // 16           column axis
    int mapr;            // 17           row axis
    int maps;            // 18           section axis
    float amin;          // 19           minimum density value
    float amax;          // 20   80      maximum density value
    float amean;         // 21           average density value
    int ispg;            // 22           space group number
    int nsymbt;          // 23           bytes used for sym. ops. table
    float extra[29];     // 24           user-defined info
    float xOrigin;       // 53           phase origin in pixels
    float yOrigin;       // 54
    int nlabl;           // 55           number of labels used
    char labels[10][80]; // 56-255       10 80-character labels
} ;

/** MRC Header
  * @ingroup MRC
*/
struct MRChead
{             // file header for MRC data
    int nx;              //  0   0       image size
    int ny;              //  1   4
    int nz;              //  2   8
    int mode;            //  3           0=char,1=short,2=float
    int nxStart;         //  4           unit cell offset
    int nyStart;         //  5
    int nzStart;         //  6
    int mx;              //  7           unit cell size in voxels
    int my;              //  8
    int mz;              //  9
    float a;             // 10   40      cell dimensions in A
    float b;             // 11
    float c;             // 12
    float alpha;         // 13           cell angles in degrees
    float beta;          // 14
    float gamma;         // 15
    int mapc;            // 16           column axis
    int mapr;            // 17           row axis
    int maps;            // 18           section axis
    float amin;          // 19           minimum density value
    float amax;          // 20   80      maximum density value
    float amean;         // 21           average density value
    int ispg;            // 22           space group number
    int nsymbt;          // 23           bytes used for sym. ops. table
    float extra[25];     // 24           user-defined info
    float xOrigin;       // 49           phase origin in pixels
    float yOrigin;       // 50
    float zOrigin;       // 51
    char map[4];         // 52       identifier for map file ("MAP ")
    char machst[4];      // 53           machine stamp
    float arms;          // 54       RMS deviation
    int nlabl;           // 55           number of labels used
    char labels[800];    // 56-255       10 80-character labels
} ;

// For determination of machine stamp
#define UNKNOWN_SYSTEM 0
#define BIGIEEE 1
#define LITTLEIEEE 2
#define LITTLEVAX 3
int systype()
{
    char*           test = (char *) askMemory(12);
    int*            itest = (int *) test;
    float*          ftest = (float *) test;
    memcpy(test, "jbh     ", 8);

    int type = UNKNOWN_SYSTEM;
    if ( itest[0] == 1784834080 && fabs(ftest[0] - 6.84272e+25) < 1e+21 )
    	type = BIGIEEE;
    if ( itest[0] == 543711850 && fabs(ftest[0] - 1.96837e-19) < 1e-23 )
    	type = LITTLEIEEE;

    freeMemory(test, 12);

    return type;
}

// I/O prototypes
/** MRC Reader
  * @ingroup MRC
*/
int readMRC(long int img_select, bool isStack=false)
{
#undef DEBUG
//#define DEBUG
#ifdef DEBUG
    printf("DEBUG readMRC: Reading MRC file\n");
#endif

    MRChead*        header = (MRChead *) askMemory(sizeof(MRChead));
    if ( fread( header, MRCSIZE, 1, fimg ) < 1 )
    	REPORT_ERROR("rwMRC: error in reading header ...");

    // Determine byte order and swap bytes if from little-endian machine
    swap = 0;
    char*       b = (char *) header;
    int         i;
    if ( ( abs( header->mode ) > SWAPTRIG ) || ( abs(header->nx) > SWAPTRIG ) )
    {
#ifdef DEBUG
        fprintf(stderr, "Warning: Swapping header byte order for 4-byte types\n");
#endif

        swap = 1;
        int     extent = MRCSIZE - 800; // exclude labels from swapping
        for ( i=0; i<extent; i+=4 )
            swapbytes(b+i, 4);
    }

    // Convert VAX floating point types if necessary
    if ( header->amin > header->amax )
        REPORT_ERROR("readMRC: amin > max: VAX floating point conversion unsupported");
    long int _xDim,_yDim,_zDim;
    long int _nDim;
    _xDim = (int) header->nx;
    _yDim = (int) header->ny;
    _zDim = (int) header->nz;
    _nDim = 1;

    if(isStack)
    {
        _nDim = (long int) _zDim;
        _zDim = 1;
        replaceNsize=_nDim;
        std::stringstream Num;
        std::stringstream Num2;
        if ( img_select > (int)_nDim )
        {
            Num  << img_select;
            Num2 << _nDim;
            REPORT_ERROR((std::string)"readMRC: Image number " + Num.str() +
                         " exceeds stack size " + Num2.str());
        }
    }
    else
        replaceNsize=0;

    // Map the parameters
    if (isStack && img_select==-1)
        _zDim = 1;
    else if(isStack && img_select!=-1)
        _zDim = _nDim = 1;
    else
        _nDim = 1;

    data.setDimensions(_xDim, _yDim, _zDim, _nDim);
    long int imgStart=0;
    long int imgEnd =_nDim;
    if (img_select != -1)
    {
        imgStart=img_select;
        imgEnd=img_select+1;
    }

    DataType datatype;
    switch ( header->mode%5 )
    {
    case 0:
        datatype = UChar; // The image2010 web page says map-mode 0 is signed, but Jude's code interpretes the data as unsigned
        break;
    case 1:
        datatype = Short;
        break;
    case 2:
        datatype = Float;
        break;
    case 3:
    	REPORT_ERROR("readMRC: only real-space images may be read into RELION.");
    	break;
    case 4:
    	REPORT_ERROR("readMRC: only real-space images may be read into RELION.");
        break;
    default:
        datatype = UChar;
        break;
    }
    offset = MRCSIZE + header->nsymbt;

    MDMainHeader.setValue(EMDL_IMAGE_STATS_MIN,(DOUBLE)header->amin);
    MDMainHeader.setValue(EMDL_IMAGE_STATS_MAX,(DOUBLE)header->amax);
    MDMainHeader.setValue(EMDL_IMAGE_STATS_AVG,(DOUBLE)header->amean);
    MDMainHeader.setValue(EMDL_IMAGE_STATS_STDDEV,(DOUBLE)header->arms);
    MDMainHeader.setValue(EMDL_IMAGE_DATATYPE,(int)datatype);

    if ( header->mx && header->a!=0)//ux
        MDMainHeader.setValue(EMDL_IMAGE_SAMPLINGRATE_X,(DOUBLE)header->a/header->mx);
    if ( header->my && header->b!=0)//yx
        MDMainHeader.setValue(EMDL_IMAGE_SAMPLINGRATE_Y,(DOUBLE)header->b/header->my);
    if ( header->mz && header->c!=0)//zx
        MDMainHeader.setValue(EMDL_IMAGE_SAMPLINGRATE_Z,(DOUBLE)header->c/header->mz);

   if (isStack && dataflag<0)   // Don't read the individual header and the data if not necessary
   {
	   freeMemory(header, sizeof(MRChead));
	   return 0;
   }

    //#define DEBUG
#ifdef DEBUG
    MDMainHeader.write(std::cerr);
    MD[0].write(std::cerr);
#endif

    freeMemory(header, sizeof(MRChead));

    return readData(fimg, img_select, datatype, 0);

}

/** MRC Writer
  * @ingroup MRC
*/
int writeMRC(long int img_select, bool isStack=false, int mode=WRITE_OVERWRITE)
{
    MRChead*        header = (MRChead *) askMemory(sizeof(MRChead));

    // Map the parameters
    strncpy(header->map, "MAP ", 4);
    // Set CCP4 machine stamp
    switch ( systype() )
	{
		case BIGIEEE:
			header->machst[0] = header->machst[1] = 17;
			break;
		case LITTLEIEEE:
			header->machst[0] = 68;
			header->machst[1] = 65;
			break;
		case LITTLEVAX:
			header->machst[0] = 34;
			header->machst[1] = 65;
			break;
		case UNKNOWN_SYSTEM:
			REPORT_ERROR("Unkown system type in writeMRC machine stamp determination.");
			break;
		default:
			break;
	}

    // FIXME TO BE DONE WITH rwCCP4!!
    //set_CCP4_machine_stamp(header->machst);
    long int Xdim = XSIZE(data);
    long int Ydim = YSIZE(data);
    long int Zdim = ZSIZE(data);
    long int Ndim = NSIZE(data);
    long int imgStart=0;
    long int imgEnd =Ndim;
    if (img_select != -1)
    {
        imgStart=img_select;
        imgEnd=img_select+1;
    }
    if (mode == WRITE_APPEND || mode==WRITE_REPLACE)
    {
        imgStart=0;
        imgEnd=1;
    }
    header->nx = Xdim;
    header->ny = Ydim;
    if (isStack)
    	header->nz = Ndim;
    else
    	header->nz = Zdim;

    // Convert T to datatype
    if ( typeid(T) == typeid(DOUBLE) ||
         typeid(T) == typeid(float) ||
         typeid(T) == typeid(int) )
        header->mode = 2;
    else if ( typeid(T) == typeid(unsigned char) ||
              typeid(T) == typeid(signed char) )
        header->mode = 0;
    else
        REPORT_ERROR("ERROR write MRC image: invalid typeid(T)");

    //Set this to zero till we decide if we want to update it
    header->mx = header->nx;//(int) (ua/ux + 0.5);
    header->my = header->ny;//(int) (ub/uy + 0.5);
    header->mz = header->nz;//(int) (uc/uz + 0.5);
    header->mapc = 1;
    header->mapr = 2;
    header->maps = 3;
    DOUBLE aux,aux2;

    // TODO: fix this!
    header->a = (float)0.;// ua;
    header->b = (float)0.;// ub;
    header->c = (float)0.;// uc;
    header->alpha = (float)90.;
    header->beta = (float)90.;
    header->gamma = (float)90.;

    if (!MDMainHeader.isEmpty())
    {
        if(MDMainHeader.getValue(EMDL_IMAGE_STATS_MIN, aux))
            header->amin  = (float)aux;
        else
        	header->amin  = (float)data.computeMin();

        if(MDMainHeader.getValue(EMDL_IMAGE_STATS_MAX, aux))
            header->amax  = (float)aux;
        else
        	header->amax  = (float)data.computeMax();

        if(MDMainHeader.getValue(EMDL_IMAGE_STATS_AVG, aux))
            header->amean = (float)aux;
        else
        	header->amean = (float)data.computeAvg();

        if(MDMainHeader.getValue(EMDL_IMAGE_STATS_STDDEV, aux))
            header->arms  = (float)aux;
        else
        	header->arms  = (float)data.computeStddev();

        if(MDMainHeader.getValue(EMDL_ORIENT_ORIGIN_X, aux))
            header->nxStart = (int)(aux-0.5);

        if (MDMainHeader.getValue(EMDL_IMAGE_SAMPLINGRATE_X,aux2))//header is init to zero
        {
        	header->xOrigin = (float)(aux*aux2);
        	header->a = (float)aux2*header->nx;
        }

        if (MDMainHeader.getValue(EMDL_ORIENT_ORIGIN_Y, aux))
            header->nyStart = (int)(aux-0.5);

        if (MDMainHeader.getValue(EMDL_IMAGE_SAMPLINGRATE_Y,aux2))//header is init to zero
        {
         	header->yOrigin = (float)(aux*aux2);
         	header->b = (float)aux2*header->ny;
        }

        if (MDMainHeader.getValue(EMDL_ORIENT_ORIGIN_Z, aux))
            header->nzStart = (int)(aux-0.5);

        if (MDMainHeader.getValue(EMDL_IMAGE_SAMPLINGRATE_Z,aux2))//header is init to zero
        {
        	header->zOrigin = (float)(aux*aux2);
        	header->c = (float)aux2*header->nz;
        }

    }

    header->nsymbt = 0;

    //Create label "Relion version    date time"
#define MRC_LABEL_LEN 80
    header->nlabl =  1;

    char label[MRC_LABEL_LEN] = "Relion ";
    time_t rawtime; 
    struct tm * timeinfo;

    time (&rawtime);
    timeinfo = localtime (&rawtime);

#ifdef PACKAGE_VERSION
    strcat(label,PACKAGE_VERSION);
#endif
    strcat(label,"   ");
    strftime (label+strlen(label),MRC_LABEL_LEN-strlen(label),"%d-%b-%y  %R:%S",timeinfo);
    strncpy(header->labels,label,MRC_LABEL_LEN);

    //strncpy(header->labels, p->label.c_str(), 799);

    offset = MRCSIZE + header->nsymbt;
    size_t datasize, datasize_n;
    datasize_n = Xdim*Ydim*Zdim;
    datasize = datasize_n * gettypesize(Float);

    //#define DEBUG
#ifdef DEBUG

    printf("DEBUG rwMRC: Offset = %ld,  Datasize_n = %ld\n", offset, datasize_n);
#endif

    // For multi-image files
    if (mode == WRITE_APPEND && isStack)
    {
        header->nz = replaceNsize +1;
    }
    //else header-> is correct

    //locking
    struct flock fl;

    fl.l_type   = F_WRLCK;  /* F_RDLCK, F_WRLCK, F_UNLCK    */
    fl.l_whence = SEEK_SET; /* SEEK_SET, SEEK_CUR, SEEK_END */
    fl.l_start  = 0;        /* Offset from l_whence         */
    fl.l_len    = 0;        /* length, 0 = to EOF           */
    fl.l_pid    = getpid(); /* our PID                      */

    //BLOCK
    fl.l_type   = F_WRLCK;
    fcntl(fileno(fimg), F_SETLKW, &fl); /* locked */

    // Write header
    if(mode==WRITE_OVERWRITE || mode==WRITE_APPEND)
        fwrite( header, MRCSIZE, 1, fimg );
    freeMemory(header, sizeof(MRChead) );

    //write only once, ignore select_img
    char* fdata = (char *) askMemory(datasize);
    //think about writing in several chunks

    if ( NSIZE(data) == 1 && mode==WRITE_OVERWRITE)
    {
    	castPage2Datatype(MULTIDIM_ARRAY(data), fdata, Float, datasize_n);
        fwrite( fdata, datasize, 1, fimg );
    }
    else
    {
        if(mode==WRITE_APPEND)
            fseek( fimg, 0, SEEK_END);
        else if(mode==WRITE_REPLACE)
        {
        	fseek( fimg, offset + (datasize)*img_select, SEEK_SET);
        }
        for ( size_t i =imgStart; i<imgEnd; i++ )
        {
        	castPage2Datatype(MULTIDIM_ARRAY(data) + i*datasize_n, fdata, Float, datasize_n);
            fwrite( fdata, datasize, 1, fimg );
        }
    }
    // Unlock the file
    fl.l_type   = F_UNLCK;
    fcntl(fileno(fimg), F_SETLK, &fl); /* unlocked */

    freeMemory(fdata, datasize);

    return(0);
}
#endif