map.cpp 16 KB
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#include <fstream>
#include <iostream>
#include <stdio.h>
#include <stdlib.h>
#include <cstring>
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#include <math.h>
#include <fftw3.h>
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#include "map.h"
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#include "param.h"
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#include "bioem.h"
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using namespace std;

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int bioem_RefMap::readRefMaps(bioem_param& param)
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{
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	numPixels = param.param_device.NumberPixels;
	refMapSize = param.param_device.NumberPixels * param.param_device.NumberPixels;
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	// **************************************************************************************
	// ***********************Reading reference Particle Maps************************
	// **************************************************************************************
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	int allocsize = 0;
	if (param.loadMap)
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	{
		FILE* fp = fopen("maps.dump", "rb");
		if (fp == NULL)
		{
			cout << "Error opening dump file\n";
			exit(1);
		}
		fread(&ntotRefMap, sizeof(ntotRefMap), 1, fp);
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		maps = (myfloat_t*) mallocchk(ntotRefMap * refMapSize * sizeof(myfloat_t));
		fread(maps, sizeof(myfloat_t) * refMapSize, ntotRefMap, fp);
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		fclose(fp);
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		cout << "Particle Maps read from Map Dump\n";
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	}
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	else if(readMRC)
	{
		ntotRefMap=0;

		if(readMultMRC)
		{
			ifstream input(filemap);

			if (!input.good())
			{
				cout << "Failed to open file contaning MRC names: " << filemap << "\n";
				exit(0);
			}

			char line[512] = {0};
			char mapname[100];
			char tmpm[10] = {0};
			const char* indifile;

			while (!input.eof())
			{
				input.getline(line,512);
				char tmpVals[100]  = {' '};

				strncpy (tmpVals,line,100);
				sscanf (tmpVals,"%99c",mapname);

				// Check for last line
				strncpy (tmpm,mapname,3);		
				if(strcmp(tmpm,"XXX")!=0)
				{
					indifile = mapname;  
					//Reading Multiple MRC
					read_MRC(indifile,param);

				}
				for(int i=0;i<3;i++)mapname[i] = 'X';	
				for(int i=3;i<100;i++)mapname[i] = {0};	

			}
			cout << "\n+++++++++++++++++++++++++++++++++++++++++++ \n";
			cout << "Particle Maps read from MULTIPLE MRC Files in: " << filemap << "\n" ;
		} else {
			read_MRC(filemap,param);
			cout << "\n++++++++++++++++++++++++++++++++++++++++++ \n";
			cout << "Particle Maps read from ONE MRC File: " << filemap << "\n" ;
		}
	}
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	else
	{
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		int nummap = -1;
		int lasti = 0;
		int lastj = 0;
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		ifstream input(param.filemap);
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		if (!input.good())
		{
			cout << "Particle Maps Failed to open file" << endl ;
			exit(1);
		}

		char line[512] = {' '};
		char tmpLine[512] = {' '};

		while (!input.eof())
		{
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			input.getline(line, 512);
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			strncpy(tmpLine, line, strlen(line));
			char *token = strtok(tmpLine, " ");
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			if (strcmp(token, "PARTICLE") == 0) // to count the number of maps
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			{
				nummap++;
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				if (allocsize == 0)
				{
					allocsize = 64;
					maps = (myfloat_t*) mallocchk(refMapSize * sizeof(myfloat_t) * allocsize);
				}
				else if (nummap + 1 >= allocsize)
				{
					allocsize *= 2;
					maps = (myfloat_t*) reallocchk(maps, refMapSize * sizeof(myfloat_t) * allocsize);
				}
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				if (nummap % 128 == 0)
				{
					cout << "..." << nummap << "\n";
				}
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				if(lasti != param.param_device.NumberPixels && lastj != param.param_device.NumberPixels && nummap > 0)
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				{
					cout << "PROBLEM INCONSISTENT NUMBER OF PIXELS IN MAPS AND INPUTFILE ( " << param.param_device.NumberPixels << ", i " << lasti << ", j " << lastj << ")" << "\n";
					exit(1);
				}
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			}
			else
			{
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				int i, j;
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				float z;
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				char tmpVals[36]  = {' '};

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				strncpy (tmpVals, line, 8);
				sscanf (tmpVals, "%d", &i);
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				strncpy (tmpVals, line + 8, 8);
				sscanf (tmpVals, "%d", &j);
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				strncpy (tmpVals, line + 16, 12);
				sscanf (tmpVals, "%f", &z);
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				//checking for Map limits
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				if(i > 0 && i - 1 < param.param_device.NumberPixels && j > 0 && j - 1 < param.param_device.NumberPixels)
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				{
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					maps[nummap * refMapSize + (i - 1) * numPixels + (j - 1)] = (myfloat_t) z;
					lasti = i;
					lastj = j;
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				}
				else
				{
					cout << "PROBLEM READING MAP (Map number " << nummap << ", i " << i << ", j " << j << ")" << "\n";
					exit(1);
				}
			}
		}
		cout << ".";
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		ntotRefMap = nummap + 1;
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		maps = (myfloat_t*) reallocchk(maps, refMapSize * sizeof(myfloat_t) * ntotRefMap);
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		cout << "Particle Maps read from Standard File \n";
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		if (param.dumpMap)
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		{
			FILE* fp = fopen("maps.dump", "w+b");
			if (fp == NULL)
			{
				cout << "Error opening dump file\n";
				exit(1);
			}
			fwrite(&ntotRefMap, sizeof(ntotRefMap), 1, fp);
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			fwrite(maps, sizeof(myfloat_t) * refMapSize, ntotRefMap, fp);
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			fclose(fp);
		}
	}

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	cout << "Total Number of particles: " << ntotRefMap;
	cout << "\n+++++++++++++++++++++++++++++++++++++++++++ \n";

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	sum_RefMap = (myfloat_t*) mallocchk(sizeof(myfloat_t) * ntotRefMap);
	sumsquare_RefMap = (myfloat_t*) mallocchk(sizeof(myfloat_t) * ntotRefMap);

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	return(0);
}

int bioem_RefMap::PreCalculateMapsFFT(bioem_param& param)
{
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	// **************************************************************************************
	// ********** Routine that pre-calculates Kernels for Convolution **********************
	// ************************************************************************************
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	myfloat_t* localMap;

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	localMap = (myfloat_t *) myfftw_malloc(sizeof(myfloat_t) * param.param_device.NumberPixels * param.param_device.NumberPixels);
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	RefMapsFFT = new mycomplex_t[ntotRefMap * param.FFTMapSize];
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	mycomplex_t* localout;
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	localout = (mycomplex_t *) myfftw_malloc(sizeof(mycomplex_t) * param.param_device.NumberPixels * param.param_device.NumberFFTPixels1D);
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	for (int iRefMap = 0; iRefMap < ntotRefMap ; iRefMap++)
	{
		//Assigning localMap values to padded Map
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		for(int i = 0; i < param.param_device.NumberPixels; i++)
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		{
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			for(int j = 0; j < param.param_device.NumberPixels; j++)
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			{
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				localMap[i * param.param_device.NumberPixels + j] = maps[iRefMap * refMapSize + i * param.param_device.NumberPixels + j];
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			}
		}

		//Calling FFT_Forward
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		myfftw_execute_dft_r2c(param.fft_plan_r2c_forward, localMap, localout);
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		// Normalizing and saving the Reference CTFs
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		mycomplex_t* RefMap = &RefMapsFFT[iRefMap * param.FFTMapSize];
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		for(int i = 0; i < param.param_device.NumberPixels * param.param_device.NumberFFTPixels1D ; i++ )
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		{
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			RefMap[i][0] = localout[i][0];
			RefMap[i][1] = localout[i][1];
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		}
	}

	myfftw_free(localMap);
	myfftw_free(localout);

	return(0);
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}
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int bioem_RefMap::precalculate(bioem_param& param, bioem& bio)
{
	// **************************************************************************************
	// *******************************Precalculating Routine for Maps************************
	// **************************************************************************************

	myfloat_t sum, sumsquare;

	//Precalculating cross-correlations of maps
	for (int iRefMap = 0; iRefMap < ntotRefMap ; iRefMap++)
	{
		bio.calcross_cor(getmap(iRefMap), sum, sumsquare);
		//Storing Crosscorrelations in Map class
		sum_RefMap[iRefMap] = sum;
		sumsquare_RefMap[iRefMap] = sumsquare;
	}

	// Precalculating Maps in Fourier space
	if (bio.FFTAlgo)
	{
		PreCalculateMapsFFT(param);
		free(maps);
		maps = NULL;
	}

	return(0);
}
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void bioem_Probability::init(size_t maps, size_t angles, bioem& bio)
{
	nMaps = maps;
	nAngles = angles;
	ptr = bio.malloc_device_host(get_size(maps, angles));
	set_pointers();
}
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int bioem_RefMap::read_MRC(const char* filename,bioem_param& param)
{
	myfloat_t st,st2; 
	unsigned long count;
	FILE *fin;
	float currfloat;
	int nc, nr, ns, swap, header_ok = 1;
	float xlen, ylen, zlen;
	int mode, ncstart, nrstart, nsstart, ispg, nsymbt, lskflg;
	float a_tmp, b_tmp, g_tmp;
	int  mx, my, mz,mapc, mapr, maps;
	float dmin, dmax, dmean;
	int n_range_viol0, n_range_viol1;

	fin = fopen(filename, "rb");
	if( fin == NULL ) {
		cout << "ERROR opening MRC: " << filename;
		exit(1);
	}
	n_range_viol0 = test_mrc(filename,0);
	n_range_viol1 = test_mrc(filename,1);


	if (n_range_viol0 < n_range_viol1) { //* guess endianism 
		swap = 0;
		if (n_range_viol0 > 0) {
			printf(" Warning: %i header field range violations detected in file %s \n", n_range_viol0,filename);
		}
	} else {
		swap = 1;
		if (n_range_viol1 > 0) {
			printf("Warning: %i header field range violations detected in file %s \n", n_range_viol1,filename);
		}
	}
	printf("\n+++++++++++++++++++++++++++++++++++++++++++\n");
	printf("Reading Information from MRC: %s \n", filename);
	header_ok *= read_int(&nc,fin,swap);
	header_ok *= read_int(&nr,fin,swap);
	header_ok *= read_int(&ns,fin,swap);
	header_ok *= read_int(&mode,fin,swap);
	header_ok *= read_int(&ncstart,fin,swap);
	header_ok *= read_int(&nrstart,fin,swap);
	header_ok *= read_int(&nsstart,fin,swap);
	header_ok *= read_int(&mx,fin,swap);
	header_ok *= read_int(&my,fin,swap);
	header_ok *= read_int(&mz,fin,swap);
	header_ok *= read_float(&xlen,fin,swap);
	header_ok *= read_float(&ylen,fin,swap);
	header_ok *= read_float(&zlen,fin,swap);
	header_ok *= read_float(&a_tmp,fin,swap);
	header_ok *= read_float(&b_tmp,fin,swap);
	header_ok *= read_float(&g_tmp,fin,swap);
	header_ok *= read_int(&mapc,fin,swap);
	header_ok *= read_int(&mapr,fin,swap);
	header_ok *= read_int(&maps,fin,swap);
	header_ok *= read_float(&dmin,fin,swap);
	header_ok *= read_float(&dmax,fin,swap);
	header_ok *= read_float(&dmean,fin,swap);
	header_ok *= read_int(&ispg,fin,swap);
	header_ok *= read_int(&nsymbt,fin,swap);
	header_ok *= read_int(&lskflg,fin,swap);

	printf("Number Columns  = %8d \n",nc);
	printf("Number Rows     = %8d \n",nr);
	printf("Number Sections = %8d \n",ns);
	printf("MODE = %4d (only data type mode 2: 32-bit)\n",mode);
	printf("NSYMBT = %4d (# bytes symmetry operators)\n",nsymbt);

	/* printf("  NCSTART = %8d  (index of first column, counting from 0)\n",ncstart);
	printf(">  NRSTART = %8d  (index of first row, counting from 0)\n",nrstart);
	printf("  NSSTART = %8d  (index of first section, counting from 0)\n",nsstart);
	printf("       MX = %8d  (# of X intervals in unit cell)\n",mx);
	printf("       MY = %8d  (# of Y intervals in unit cell)\n",my);
	printf("       MZ = %8d  (# of Z intervals in unit cell)\n",mz);
	printf(" X length = %8.3f  (unit cell dimension)\n",xlen);
	printf(" Y length = %8.3f  (unit cell dimension)\n",ylen);
	printf(" Z length = %8.3f  (unit cell dimension)\n",zlen);
	printf("    Alpha = %8.3f  (unit cell angle)\n",a_tmp);
	printf("     Beta = %8.3f  (unit cell angle)\n",b_tmp);
	printf("    Gamma = %8.3f  (unit cell angle)\n",g_tmp);
	printf("     MAPC = %8d  (columns axis: 1=X,2=Y,3=Z)\n",mapc);
	printf("     MAPR = %8d  (rows axis: 1=X,2=Y,3=Z)\n",mapr);
	printf("     MAPS = %8d  (sections axis: 1=X,2=Y,3=Z)\n",maps);
	printf("     DMIN = %8.3f  (minimum density value - ignored)\n",dmin);
	printf("     DMAX = %8.3f  (maximum density value - ignored)\n",dmax);
	printf("    DMEAN = %8.3f  (mean density value - ignored)\n",dmean);
	printf("     ISPG = %8d  (space group number - ignored)\n",ispg);
	printf("   NSYMBT = %8d  (# bytes storing symmetry operators)\n",nsymbt);
	printf("   LSKFLG = %8d  (skew matrix flag: 0:none, 1:follows)\n",lskflg);*/

	if (header_ok == 0) {
		cout << "ERROR reading MRC header: " << filename;
		exit(1);
	}

	if(nr!=param.param_device.NumberPixels || nc!=param.param_device.NumberPixels )
	{
		cout << "PROBLEM INCONSISTENT NUMBER OF PIXELS IN MAPS AND INPUTFILE ( " << param.param_device.NumberPixels << ", i " << nc << ", j " << nr << ")" << "\n";
		exit(1);
	}

	if(mode!=2)
	{
		cout << "ERROR with MRC mode " << mode << "\n";
		cout << "Currently mode 2 is the only one allowed" << "\n";
		exit(1);

	} else
	{  
		rewind (fin);
		for (count=0; count<256; ++count) if (read_float_empty(fin)==0) {
			cout << "ERROR Converting Data: " <<  filename;
			exit(1);
		}

		for (count=0; count<(unsigned long)nsymbt; ++count) if (read_char_float(&currfloat,fin)==0) {
			cout << "ERROR Converting Data: " <<  filename;
			exit(1);    
		}

		for ( int nmap = 0 ; nmap < ns ; nmap ++ )
		{
			st=0.0;
			st2=0.0;
			for ( int j = 0 ; j < nr ; j ++ )
				for ( int i = 0 ; i < nc ; i ++ )
				{
					if (read_float(&currfloat,fin,swap)==0) {
						cout << "ERROR Converting Data: " <<  filename;
						exit(1);
					} else {
						Ref[nmap+ntotRefMap].points[i][j] = currfloat;
						st += currfloat;
						st2 += currfloat*currfloat;
					}
				}	

				//Normaling maps to zero mean and unit standard deviation
				st /= float(nr*nc);
				st2 = sqrt(st2/float(nr*nc)-st*st); 
				for ( int j = 0 ; j < nr ; j ++ ) for ( int i = 0 ; i < nc ; i ++ ){
					Ref[nmap+ntotRefMap].points[i][j] =  Ref[nmap+ntotRefMap].points[i][j]/st2 - st/st2;
					//    if(nmap+ntotRefMap==300)cout << i << " " << j << " " << nmap+ntotRefMap << " " <<  Ref[nmap+ntotRefMap].points[i][j]  << "\n";                          
				}
		}
		ntotRefMap += ns ;
		//  cout << ntotRefMap << "\n";
	}
	fclose (fin);

	return(0);
}

int bioem_RefMap::read_float(float *currfloat, FILE *fin, int swap) {
	unsigned char *cptr, tmp;

	if (fread(currfloat,4,1,fin)!=1) return 0;
	if (swap == 1) {
		cptr = (unsigned char *)currfloat;
		tmp = cptr[0];
		cptr[0]=cptr[3];
		cptr[3]=tmp;
		tmp = cptr[1];
		cptr[1]=cptr[2];
		cptr[2]=tmp;
	}
	return 1;
}

int  bioem_RefMap::read_int(int *currlong, FILE *fin, int swap) {
	unsigned char *cptr, tmp;

	if (fread(currlong,4,1,fin)!=1) return 0;
	if (swap == 1) {
		cptr = (unsigned char *)currlong;
		tmp = cptr[0];
		cptr[0]=cptr[3];
		cptr[3]=tmp;
		tmp = cptr[1];
		cptr[1]=cptr[2];
		cptr[2]=tmp;
	}
	return 1;
}
int  bioem_RefMap::read_float_empty (FILE *fin) {
	float currfloat;

	if (fread(&currfloat,4,1,fin)!=1) return 0;
	return 1;
}

int  bioem_RefMap::read_char_float (float *currfloat, FILE *fin) {
	char currchar;

	if (fread(&currchar,1,1,fin)!=1) return 0;
	*currfloat=(float)currchar;
	return 1;
}

int  bioem_RefMap::test_mrc (const char *vol_file, int swap) {
	FILE *fin;
	int nc, nr, ns, mx, my, mz;
	int mode, ncstart, nrstart, nsstart;
	float xlen, ylen, zlen;
	int i, header_ok = 1, n_range_viols = 0;
	int mapc, mapr, maps;
	float alpha, beta, gamma;
	float dmin, dmax, dmean, dummy, xorigin, yorigin, zorigin;

	fin = fopen(vol_file, "rb");
	if( fin == NULL ) {
		cout << "ERROR opening MRC: " << vol_file;
		exit(1);
	}

	//* read header info 
	header_ok *= read_int(&nc,fin,swap);
	header_ok *= read_int(&nr,fin,swap);
	header_ok *= read_int(&ns,fin,swap);
	header_ok *= read_int(&mode,fin,swap);
	header_ok *= read_int(&ncstart,fin,swap);
	header_ok *= read_int(&nrstart,fin,swap);
	header_ok *= read_int(&nsstart,fin,swap);
	header_ok *= read_int(&mx,fin,swap);
	header_ok *= read_int(&my,fin,swap);
	header_ok *= read_int(&mz,fin,swap);
	header_ok *= read_float(&xlen,fin,swap);
	header_ok *= read_float(&ylen,fin,swap);
	header_ok *= read_float(&zlen,fin,swap);
	header_ok *= read_float(&alpha,fin,swap);
	header_ok *= read_float(&beta,fin,swap);
	header_ok *= read_float(&gamma,fin,swap);
	header_ok *= read_int(&mapc,fin,swap);
	header_ok *= read_int(&mapr,fin,swap);
	header_ok *= read_int(&maps,fin,swap);
	header_ok *= read_float(&dmin,fin,swap);
	header_ok *= read_float(&dmax,fin,swap);
	header_ok *= read_float(&dmean,fin,swap);
	for (i=23; i<50; ++i) header_ok *= read_float(&dummy,fin,swap);
	header_ok *= read_float(&xorigin,fin,swap);
	header_ok *= read_float(&yorigin,fin,swap);
	header_ok *= read_float(&zorigin,fin,swap);
	fclose (fin);
	if (header_ok == 0) {
		cout << "ERROR reading MRC header: " << vol_file;
		exit(1);
	}

	n_range_viols += (nc>5000); n_range_viols += (nc<0);
	n_range_viols += (nr>5000); n_range_viols += (nr<0);
	n_range_viols += (ns>5000); n_range_viols += (ns<0);
	n_range_viols += (ncstart>5000); n_range_viols += (ncstart<-5000);
	n_range_viols += (nrstart>5000); n_range_viols += (nrstart<-5000);
	n_range_viols += (nsstart>5000); n_range_viols += (nsstart<-5000);
	n_range_viols += (mx>5000); n_range_viols += (mx<0);
	n_range_viols += (my>5000); n_range_viols += (my<0);
	n_range_viols += (mz>5000); n_range_viols += (mz<0);
	n_range_viols += (alpha>360.0f); n_range_viols += (alpha<-360.0f);
	n_range_viols += (beta>360.0f); n_range_viols += (beta<-360.0f);
	n_range_viols += (gamma>360.0f); n_range_viols += (gamma<-360.0f);

	return n_range_viols;
}