OOPSE/libmdtools/InitializeFromFile.cpp

#include <iostream>
#include <cmath>

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <unistd.h>
#include <sys/types.h>
#include <sys/stat.h>

#include "ReadWrite.hpp"
#include "simError.h"

#ifdef IS_MPI
#include <mpi.h>
#include <mpi++.h>
#include "mpiSimulation.hpp"
#define TAKE_THIS_TAG_CHAR 0
#define TAKE_THIS_TAG_INT 1

void nodeZeroError( void );
void anonymousNodeDie( void );

#endif // is_mpi

InitializeFromFile :: InitializeFromFile( char *in_name ){
#ifdef IS_MPI
  if (worldRank == 0) {
#endif

  c_in_file = fopen(in_name, "r");
  if(c_in_file == NULL){
    sprintf(painCave.errMsg,
            "Cannot open file: %s\n", in_name);
    painCave.isFatal = 1;
    simError();
  }
  
  strcpy( c_in_name, in_name);
#ifdef IS_MPI
  }
 strcpy( checkPointMsg, "Infile opened for reading successfully." );
  MPIcheckPoint();
#endif
  return;  
}

InitializeFromFile :: ~InitializeFromFile( ){
#ifdef IS_MPI
  if (worldRank == 0) {
#endif
  int error;
  error = fclose( c_in_file );
  if( error ){
    sprintf( painCave.errMsg,
             "Error closing %s\n", c_in_name );
    simError();
  }
#ifdef IS_MPI
  }
  strcpy( checkPointMsg, "Infile closed successfully." );
  MPIcheckPoint();
#endif

  return;
}


void InitializeFromFile :: read_xyz( SimInfo* the_entry_plug ){

  int i, j, done, which_node, which_atom; // loop counter

  const int BUFFERSIZE = 2000; // size of the read buffer
  int n_atoms; // the number of atoms
  char read_buffer[BUFFERSIZE]; //the line buffer for reading 
#ifdef IS_MPI
  char send_buffer[BUFFERSIZE];
#endif

  char *eof_test; // ptr to see when we reach the end of the file 
  char *parseErr;
  int procIndex;

  entry_plug = the_entry_plug;


#ifndef IS_MPI
  eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
  if( eof_test == NULL ){
    sprintf( painCave.errMsg,
             "InitializeFromFile error: error reading 1st line of \"%s\"\n",
             c_in_name );
    painCave.isFatal = 1;
    simError();
  }

  n_atoms = atoi( read_buffer );

  Atom **atoms = entry_plug->atoms;
  DirectionalAtom* dAtom;

  if( n_atoms != entry_plug->n_atoms ){
    sprintf( painCave.errMsg,
             "Initialize from File error. %s n_atoms, %d, "
             "does not match the BASS file's n_atoms, %d.\n",
             c_in_name, n_atoms, entry_plug->n_atoms );
    painCave.isFatal = 1;
    simError();
  }
  
  //read and toss the comment line 
  
  eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
  if(eof_test == NULL){
    sprintf( painCave.errMsg,
             "error in reading commment in %s\n", c_in_name);
    painCave.isFatal = 1;
    simError();
  }

  for( i=0; i < n_atoms; i++){
    
    eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
    if(eof_test == NULL){
      sprintf(painCave.errMsg,
              "error in reading file %s\n"
              "natoms  = %d; index = %d\n"
              "error reading the line from the file.\n",
              c_in_name, n_atoms, i );
      painCave.isFatal = 1;
      simError();
    }

    
    parseErr = parseDumpLine( read_buffer, i );
    if( parseErr != NULL ){
      strcpy( painCave.errMsg, parseErr );
      painCave.isFatal = 1;
      simError();
    }    
  }


  // MPI Section of code..........
#else //IS_MPI

  // first thing first, suspend fatalities.
  painCave.isEventLoop = 1;

  int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
  int haveError;
  
  MPI::Status istatus;
  int *AtomToProcMap = mpiSim->getAtomToProcMap();

  
  haveError = 0;
  if (worldRank == 0) {

    eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
    if( eof_test == NULL ){
      sprintf( painCave.errMsg,
               "Error reading 1st line of %d \n ",c_in_name);
      haveError = 1;
      simError();
    }
    
    n_atoms = atoi( read_buffer );
    
    Atom **atoms = entry_plug->atoms;
    DirectionalAtom* dAtom;
 
    // Check to see that the number of atoms in the intial configuration file is the
    // same as declared in simBass.
    
    if( n_atoms != mpiSim->getTotAtoms() ){
      sprintf( painCave.errMsg,
               "Initialize from File error. %s n_atoms, %d, "
               "does not match the BASS file's n_atoms, %d.\n",
               c_in_name, n_atoms, entry_plug->n_atoms );
      haveError= 1;
      simError();
    }
    
    //read and toss the comment line 
    
    eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
    if(eof_test == NULL){
      sprintf( painCave.errMsg,
               "error in reading commment in %s\n", c_in_name);
      haveError= 1;
      simError();
    }
  
    if(haveError) nodeZeroError();

    for (i=0 ; i < mpiSim->getTotAtoms(); i++) {
      
      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
      if(eof_test == NULL){
        sprintf(painCave.errMsg,
                "error in reading file %s\n"
                "natoms  = %d; index = %d\n"
                "error reading the line from the file.\n",
                c_in_name, n_atoms, i );
        haveError= 1;
        simError();
      }
    
      if(haveError) nodeZeroError();

      // Get the Node number which wants this atom:
      which_node = AtomToProcMap[i];     
      if (which_node == 0) {
        parseErr = parseDumpLine( read_buffer, i );
        if( parseErr != NULL ){
          strcpy( painCave.errMsg, parseErr );
          haveError = 1;
          simError();
        }    
        if(haveError) nodeZeroError();
      } 
      
      else {
       
        myStatus = 1;
        MPI::COMM_WORLD.Send(&myStatus, 1, MPI_INT, which_node, 
                             TAKE_THIS_TAG_INT);
        MPI::COMM_WORLD.Send(read_buffer, BUFFERSIZE, MPI_CHAR, which_node, 
                             TAKE_THIS_TAG_CHAR);
        MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT);
        MPI::COMM_WORLD.Recv(&myStatus, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, istatus);
        
        if(!myStatus) nodeZeroError();
      }
    }
    myStatus = -1;
    for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
      MPI::COMM_WORLD.Send( &myStatus, 1, MPI_INT, j, 
                            TAKE_THIS_TAG_INT);
    }
    
  } else {
    
    done = 0;
    while (!done) {

      MPI::COMM_WORLD.Recv(&myStatus, 1, MPI_INT, 0, 
                           TAKE_THIS_TAG_INT, istatus);
      
      if(!myStatus) anonymousNodeDie();
      
      if(myStatus < 0) break;

      MPI::COMM_WORLD.Recv(read_buffer, BUFFERSIZE, MPI_CHAR, 0, 
                           TAKE_THIS_TAG_CHAR, istatus);
      MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0, 
                           TAKE_THIS_TAG_INT, istatus);
      
      myStatus = 1;
      parseErr = parseDumpLine( read_buffer, which_atom );
      if( parseErr != NULL ){
        strcpy( painCave.errMsg, parseErr );
        myStatus = 0;;
        simError();
      }
      
      MPI::COMM_WORLD.Send( &myStatus, 1, MPI_INT, 0, 
                            TAKE_THIS_TAG_INT);
      
    }
  }
     
 // last  thing last, enable  fatalities.
  painCave.isEventLoop = 0;
   
#endif
}

char* InitializeFromFile::parseDumpLine(char* readLine, int globalIndex){

  char *foo; // the pointer to the current string token 
  
  double rx, ry, rz; // position place holders
  double vx, vy, vz; // velocity placeholders
  double q[4]; // the quaternions
  double jx, jy, jz; // angular velocity placeholders;
  double qSqr, qLength; // needed to normalize the quaternion vector.
  
  Atom **atoms = entry_plug->atoms;
  DirectionalAtom* dAtom;
  
  int j, n_atoms, atomIndex;

#ifdef IS_MPI
  n_atoms = mpiSim->getTotAtoms();
  atomIndex=-1;        
  for (j=0; j < mpiSim->getMyNlocal(); j++) {
    if (atoms[j]->getGlobalIndex() == globalIndex) atomIndex = j;
  }
  if (atomIndex == -1) {
    sprintf( painCave.errMsg,
             "Initialize from file error. Atom at index %d "
             "in file %s does not exist on processor %d .\n",
             globalIndex, c_in_name, mpiSim->getMyNode() );
    return strdup( painCave.errMsg );
  }  
#else
  n_atoms = entry_plug->n_atoms;
  atomIndex = globalIndex;
#endif // is_mpi

  // set the string tokenizer
  
  foo = strtok(readLine, " ,;\t");
  
  // check the atom name to the current atom
  
  if( strcmp( foo, atoms[atomIndex]->getType() ) ){
    sprintf( painCave.errMsg,
             "Initialize from file error. Atom %s at index %d "
             "in file %s does not"
             " match the BASS atom %s.\n",
             foo, atomIndex, c_in_name, atoms[atomIndex]->getType() );
    return strdup( painCave.errMsg );
  }
    
  // get the positions

  foo = strtok(NULL, " ,;\t");
  if(foo == NULL){
    sprintf( painCave.errMsg,
             "error in reading postition x from %s\n"
             "natoms  = %d, index = %d\n",
             c_in_name, n_atoms, atomIndex );
    return strdup( painCave.errMsg );
  }
  rx = atof( foo );
   
  foo = strtok(NULL, " ,;\t");
  if(foo == NULL){
    sprintf( painCave.errMsg,
             "error in reading postition y from %s\n"
             "natoms  = %d, index = %d\n",
             c_in_name, n_atoms, atomIndex );
    return strdup( painCave.errMsg );
  }
  ry = atof( foo );
     
  foo = strtok(NULL, " ,;\t");
  if(foo == NULL){
    sprintf( painCave.errMsg,
             "error in reading postition z from %s\n"
             "natoms  = %d, index = %d\n",
             c_in_name, n_atoms, atomIndex );
    return strdup( painCave.errMsg );
  }
  rz = atof( foo );    


  // get the velocities

  foo = strtok(NULL, " ,;\t");
  if(foo == NULL){
    sprintf( painCave.errMsg,
             "error in reading velocity x from %s\n"
             "natoms  = %d, index = %d\n",
             c_in_name, n_atoms, atomIndex );
    return strdup( painCave.errMsg );
  }
  vx = atof( foo );
    
  foo = strtok(NULL, " ,;\t");
  if(foo == NULL){
    sprintf( painCave.errMsg,
             "error in reading velocity y from %s\n"
             "natoms  = %d, index = %d\n",
             c_in_name, n_atoms, atomIndex );
    return strdup( painCave.errMsg );
  }
  vy = atof( foo );
    
  foo = strtok(NULL, " ,;\t");
  if(foo == NULL){
    sprintf( painCave.errMsg,
             "error in reading velocity z from %s\n"
             "natoms  = %d, index = %d\n",
             c_in_name, n_atoms, atomIndex );
    return strdup( painCave.errMsg );
  }
  vz = atof( foo );
    
    
  // get the quaternions
    
  if( atoms[atomIndex]->isDirectional() ){
      
    foo = strtok(NULL, " ,;\t");
    if(foo == NULL){
      sprintf(painCave.errMsg,
              "error in reading quaternion 0 from %s\n"
              "natoms  = %d, index = %d\n",
              c_in_name, n_atoms, atomIndex );
      return strdup( painCave.errMsg );
    }
    q[0] = atof( foo );
      
    foo = strtok(NULL, " ,;\t");
    if(foo == NULL){
      sprintf( painCave.errMsg,
               "error in reading quaternion 1 from %s\n"
               "natoms  = %d, index = %d\n",
               c_in_name, n_atoms, atomIndex );
      return strdup( painCave.errMsg );
    }
    q[1] = atof( foo );
      
    foo = strtok(NULL, " ,;\t");
    if(foo == NULL){
      sprintf( painCave.errMsg,
               "error in reading quaternion 2 from %s\n"
               "natoms  = %d, index = %d\n",
               c_in_name, n_atoms, atomIndex );
      return strdup( painCave.errMsg );
    }
    q[2] = atof( foo );
      
    foo = strtok(NULL, " ,;\t");
    if(foo == NULL){
      sprintf( painCave.errMsg,
               "error in reading quaternion 3 from %s\n"
               "natoms  = %d, index = %d\n",
               c_in_name, n_atoms, atomIndex );
      return strdup( painCave.errMsg );
    }
    q[3] = atof( foo );
      
    // get the angular velocities
      
    foo = strtok(NULL, " ,;\t");
    if(foo == NULL){
      sprintf( painCave.errMsg,
               "error in reading angular momentum jx from %s\n"
               "natoms  = %d, index = %d\n",
               c_in_name, n_atoms, atomIndex );
      return strdup( painCave.errMsg );
    }
    jx = atof( foo );
      
    foo = strtok(NULL, " ,;\t");
    if(foo == NULL){
      sprintf( painCave.errMsg,
               "error in reading angular momentum jy from %s\n"
               "natoms  = %d, index = %d\n",
               c_in_name, n_atoms, atomIndex );
      return strdup( painCave.errMsg );
    }
    jy = atof(foo );
      
    foo = strtok(NULL, " ,;\t");
    if(foo == NULL){
      sprintf( painCave.errMsg,
               "error in reading angular momentum jz from %s\n"
               "natoms  = %d, index = %d\n",
               c_in_name, n_atoms, atomIndex );
      return strdup( painCave.errMsg );
    }
    jz = atof( foo );
      
    dAtom = ( DirectionalAtom* )atoms[atomIndex];

    // check that the quaternion vector is normalized

    qSqr = (q[0] * q[0]) + (q[1] * q[1]) + (q[2] * q[2]) + (q[3] * q[3]);
      
    qLength = sqrt( qSqr );
    q[0] = q[0] / qLength;
    q[1] = q[1] / qLength;
    q[2] = q[2] / qLength;
    q[3] = q[3] / qLength;
      
    dAtom->setQ( q );
      
    // add the angular velocities

    dAtom->setJx( jx );
    dAtom->setJy( jy );
    dAtom->setJz( jz );
  }
    
  // add the positions and velocities to the atom
    
  atoms[atomIndex]->setX( rx );
  atoms[atomIndex]->setY( ry );
  atoms[atomIndex]->setZ( rz );
    
  atoms[atomIndex]->set_vx( vx );
  atoms[atomIndex]->set_vy( vy );
  atoms[atomIndex]->set_vz( vz );

  return NULL;
}


#ifdef IS_MPI

// a couple of functions to let us escape the read loop

void nodeZeroError( void ){
  int j, myStatus;
  
  myStatus = 0;
  for (j = 0; j < mpiSim->getNumberProcessors(); j++) {      
    MPI::COMM_WORLD.Send( &myStatus, 1, MPI_INT, j, 
                          TAKE_THIS_TAG_INT);
  }  
  

  MPI_Finalize();
  exit (0);
  
}

void anonymousNodeDie( void ){

  MPI_Finalize();
  exit (0);
}

#endif //is_mpi
Revision:	436
Committed:	Fri Mar 28 21:45:03 2003 UTC (22 years, 7 months ago) by chuckv
Original Path:	*trunk/OOPSE/libmdtools/InitializeFromFile.cpp*
File size:	13245 byte(s)
Log Message:	Bug fixes in read-write routines.
#	User	Rev	Content
1	mmeineke	377	#include <iostream>
2			#include <cmath>
3
4			#include <stdio.h>
5			#include <stdlib.h>
6			#include <string.h>
7			#include <unistd.h>
8			#include <sys/types.h>
9			#include <sys/stat.h>
10
11			#include "ReadWrite.hpp"
12			#include "simError.h"
13
14			#ifdef IS_MPI
15	gezelter	417	#include <mpi.h>
16			#include <mpi++.h>
17	mmeineke	377	#include "mpiSimulation.hpp"
18	chuckv	436	#define TAKE_THIS_TAG_CHAR 0
19			#define TAKE_THIS_TAG_INT 1
20
21			void nodeZeroError( void );
22			void anonymousNodeDie( void );
23
24	mmeineke	377	#endif // is_mpi
25
26			InitializeFromFile :: InitializeFromFile( char *in_name ){
27			#ifdef IS_MPI
28			if (worldRank == 0) {
29			#endif
30
31			c_in_file = fopen(in_name, "r");
32			if(c_in_file == NULL){
33			sprintf(painCave.errMsg,
34			"Cannot open file: %s\n", in_name);
35			painCave.isFatal = 1;
36			simError();
37			}
38
39			strcpy( c_in_name, in_name);
40			#ifdef IS_MPI
41			}
42			strcpy( checkPointMsg, "Infile opened for reading successfully." );
43			MPIcheckPoint();
44			#endif
45			return;
46			}
47
48			InitializeFromFile :: ~InitializeFromFile( ){
49			#ifdef IS_MPI
50			if (worldRank == 0) {
51			#endif
52			int error;
53			error = fclose( c_in_file );
54			if( error ){
55			sprintf( painCave.errMsg,
56			"Error closing %s\n", c_in_name );
57			simError();
58			}
59			#ifdef IS_MPI
60			}
61			strcpy( checkPointMsg, "Infile closed successfully." );
62			MPIcheckPoint();
63			#endif
64
65			return;
66			}
67
68
69			void InitializeFromFile :: read_xyz( SimInfo* the_entry_plug ){
70
71	gezelter	417	int i, j, done, which_node, which_atom; // loop counter
72	mmeineke	377
73			const int BUFFERSIZE = 2000; // size of the read buffer
74			int n_atoms; // the number of atoms
75			char read_buffer[BUFFERSIZE]; //the line buffer for reading
76			#ifdef IS_MPI
77			char send_buffer[BUFFERSIZE];
78			#endif
79
80			char *eof_test; // ptr to see when we reach the end of the file
81			char *parseErr;
82			int procIndex;
83
84			entry_plug = the_entry_plug;
85
86
87			#ifndef IS_MPI
88			eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
89			if( eof_test == NULL ){
90			sprintf( painCave.errMsg,
91			"InitializeFromFile error: error reading 1st line of \"%s\"\n",
92			c_in_name );
93			painCave.isFatal = 1;
94			simError();
95			}
96
97			n_atoms = atoi( read_buffer );
98
99			Atom **atoms = entry_plug->atoms;
100			DirectionalAtom* dAtom;
101
102			if( n_atoms != entry_plug->n_atoms ){
103			sprintf( painCave.errMsg,
104			"Initialize from File error. %s n_atoms, %d, "
105			"does not match the BASS file's n_atoms, %d.\n",
106			c_in_name, n_atoms, entry_plug->n_atoms );
107			painCave.isFatal = 1;
108			simError();
109			}
110
111			//read and toss the comment line
112
113			eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
114			if(eof_test == NULL){
115			sprintf( painCave.errMsg,
116			"error in reading commment in %s\n", c_in_name);
117			painCave.isFatal = 1;
118			simError();
119			}
120
121			for( i=0; i < n_atoms; i++){
122
123			eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
124			if(eof_test == NULL){
125			sprintf(painCave.errMsg,
126			"error in reading file %s\n"
127			"natoms = %d; index = %d\n"
128			"error reading the line from the file.\n",
129			c_in_name, n_atoms, i );
130			painCave.isFatal = 1;
131			simError();
132			}
133
134
135			parseErr = parseDumpLine( read_buffer, i );
136			if( parseErr != NULL ){
137			strcpy( painCave.errMsg, parseErr );
138			painCave.isFatal = 1;
139			simError();
140			}
141			}
142
143
144			// MPI Section of code..........
145			#else //IS_MPI
146
147	chuckv	436	// first thing first, suspend fatalities.
148			painCave.isEventLoop = 1;
149
150			int myStatus; // 1 = wakeup & success; 0 = error; -1 = AllDone
151			int haveError;
152
153	gezelter	417	MPI::Status istatus;
154			int *AtomToProcMap = mpiSim->getAtomToProcMap();
155	mmeineke	377
156	chuckv	436
157			haveError = 0;
158	mmeineke	377	if (worldRank == 0) {
159	chuckv	436
160	mmeineke	377	eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
161			if( eof_test == NULL ){
162			sprintf( painCave.errMsg,
163			"Error reading 1st line of %d \n ",c_in_name);
164	chuckv	436	haveError = 1;
165	mmeineke	377	simError();
166			}
167
168			n_atoms = atoi( read_buffer );
169
170			Atom **atoms = entry_plug->atoms;
171			DirectionalAtom* dAtom;
172
173			// Check to see that the number of atoms in the intial configuration file is the
174			// same as declared in simBass.
175
176			if( n_atoms != mpiSim->getTotAtoms() ){
177			sprintf( painCave.errMsg,
178			"Initialize from File error. %s n_atoms, %d, "
179			"does not match the BASS file's n_atoms, %d.\n",
180			c_in_name, n_atoms, entry_plug->n_atoms );
181	chuckv	436	haveError= 1;
182	mmeineke	377	simError();
183			}
184
185			//read and toss the comment line
186
187			eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
188			if(eof_test == NULL){
189			sprintf( painCave.errMsg,
190			"error in reading commment in %s\n", c_in_name);
191	chuckv	436	haveError= 1;
192	mmeineke	377	simError();
193			}
194
195	chuckv	436	if(haveError) nodeZeroError();
196	gezelter	417
197			for (i=0 ; i < mpiSim->getTotAtoms(); i++) {
198
199	mmeineke	377	eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
200			if(eof_test == NULL){
201			sprintf(painCave.errMsg,
202			"error in reading file %s\n"
203			"natoms = %d; index = %d\n"
204			"error reading the line from the file.\n",
205			c_in_name, n_atoms, i );
206	chuckv	436	haveError= 1;
207	mmeineke	377	simError();
208			}
209
210	chuckv	436	if(haveError) nodeZeroError();
211
212	gezelter	417	// Get the Node number which wants this atom:
213			which_node = AtomToProcMap[i];
214	chuckv	436	if (which_node == 0) {
215	gezelter	417	parseErr = parseDumpLine( read_buffer, i );
216			if( parseErr != NULL ){
217			strcpy( painCave.errMsg, parseErr );
218	chuckv	436	haveError = 1;
219	gezelter	417	simError();
220			}
221	chuckv	436	if(haveError) nodeZeroError();
222			}
223
224			else {
225
226			myStatus = 1;
227			MPI::COMM_WORLD.Send(&myStatus, 1, MPI_INT, which_node,
228			TAKE_THIS_TAG_INT);
229	gezelter	417	MPI::COMM_WORLD.Send(read_buffer, BUFFERSIZE, MPI_CHAR, which_node,
230	chuckv	436	TAKE_THIS_TAG_CHAR);
231			MPI::COMM_WORLD.Send(&i, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT);
232			MPI::COMM_WORLD.Recv(&myStatus, 1, MPI_INT, which_node, TAKE_THIS_TAG_INT, istatus);
233
234			if(!myStatus) nodeZeroError();
235	mmeineke	377	}
236			}
237	chuckv	436	myStatus = -1;
238	gezelter	417	for (j = 0; j < mpiSim->getNumberProcessors(); j++) {
239	chuckv	436	MPI::COMM_WORLD.Send( &myStatus, 1, MPI_INT, j,
240			TAKE_THIS_TAG_INT);
241	gezelter	417	}
242	gezelter	419
243	gezelter	417	} else {
244	gezelter	419
245	gezelter	417	done = 0;
246			while (!done) {
247	chuckv	436
248			MPI::COMM_WORLD.Recv(&myStatus, 1, MPI_INT, 0,
249			TAKE_THIS_TAG_INT, istatus);
250
251			if(!myStatus) anonymousNodeDie();
252
253			if(myStatus < 0) break;
254
255	gezelter	417	MPI::COMM_WORLD.Recv(read_buffer, BUFFERSIZE, MPI_CHAR, 0,
256	chuckv	436	TAKE_THIS_TAG_CHAR, istatus);
257			MPI::COMM_WORLD.Recv(&which_atom, 1, MPI_INT, 0,
258			TAKE_THIS_TAG_INT, istatus);
259
260			myStatus = 1;
261			parseErr = parseDumpLine( read_buffer, which_atom );
262			if( parseErr != NULL ){
263			strcpy( painCave.errMsg, parseErr );
264			myStatus = 0;;
265			simError();
266	mmeineke	377	}
267	chuckv	436
268			MPI::COMM_WORLD.Send( &myStatus, 1, MPI_INT, 0,
269			TAKE_THIS_TAG_INT);
270
271	mmeineke	377	}
272			}
273	chuckv	436
274			// last thing last, enable fatalities.
275			painCave.isEventLoop = 0;
276
277	mmeineke	377	#endif
278			}
279
280	gezelter	419	char* InitializeFromFile::parseDumpLine(char* readLine, int globalIndex){
281	mmeineke	377
282			char *foo; // the pointer to the current string token
283
284			double rx, ry, rz; // position place holders
285			double vx, vy, vz; // velocity placeholders
286			double q[4]; // the quaternions
287			double jx, jy, jz; // angular velocity placeholders;
288			double qSqr, qLength; // needed to normalize the quaternion vector.
289
290			Atom **atoms = entry_plug->atoms;
291			DirectionalAtom* dAtom;
292
293	gezelter	419	int j, n_atoms, atomIndex;
294	mmeineke	377
295			#ifdef IS_MPI
296			n_atoms = mpiSim->getTotAtoms();
297	gezelter	419	atomIndex=-1;
298			for (j=0; j < mpiSim->getMyNlocal(); j++) {
299			if (atoms[j]->getGlobalIndex() == globalIndex) atomIndex = j;
300			}
301			if (atomIndex == -1) {
302			sprintf( painCave.errMsg,
303			"Initialize from file error. Atom at index %d "
304			"in file %s does not exist on processor %d .\n",
305			globalIndex, c_in_name, mpiSim->getMyNode() );
306			return strdup( painCave.errMsg );
307			}
308	mmeineke	377	#else
309			n_atoms = entry_plug->n_atoms;
310	gezelter	419	atomIndex = globalIndex;
311	mmeineke	377	#endif // is_mpi
312
313			// set the string tokenizer
314
315			foo = strtok(readLine, " ,;\t");
316
317			// check the atom name to the current atom
318
319			if( strcmp( foo, atoms[atomIndex]->getType() ) ){
320			sprintf( painCave.errMsg,
321			"Initialize from file error. Atom %s at index %d "
322			"in file %s does not"
323			" match the BASS atom %s.\n",
324			foo, atomIndex, c_in_name, atoms[atomIndex]->getType() );
325			return strdup( painCave.errMsg );
326			}
327
328			// get the positions
329
330			foo = strtok(NULL, " ,;\t");
331			if(foo == NULL){
332			sprintf( painCave.errMsg,
333			"error in reading postition x from %s\n"
334			"natoms = %d, index = %d\n",
335			c_in_name, n_atoms, atomIndex );
336			return strdup( painCave.errMsg );
337			}
338			rx = atof( foo );
339
340			foo = strtok(NULL, " ,;\t");
341			if(foo == NULL){
342			sprintf( painCave.errMsg,
343			"error in reading postition y from %s\n"
344			"natoms = %d, index = %d\n",
345			c_in_name, n_atoms, atomIndex );
346			return strdup( painCave.errMsg );
347			}
348			ry = atof( foo );
349
350			foo = strtok(NULL, " ,;\t");
351			if(foo == NULL){
352			sprintf( painCave.errMsg,
353			"error in reading postition z from %s\n"
354			"natoms = %d, index = %d\n",
355			c_in_name, n_atoms, atomIndex );
356			return strdup( painCave.errMsg );
357			}
358			rz = atof( foo );
359
360
361			// get the velocities
362
363			foo = strtok(NULL, " ,;\t");
364			if(foo == NULL){
365			sprintf( painCave.errMsg,
366			"error in reading velocity x from %s\n"
367			"natoms = %d, index = %d\n",
368			c_in_name, n_atoms, atomIndex );
369			return strdup( painCave.errMsg );
370			}
371			vx = atof( foo );
372
373			foo = strtok(NULL, " ,;\t");
374			if(foo == NULL){
375			sprintf( painCave.errMsg,
376			"error in reading velocity y from %s\n"
377			"natoms = %d, index = %d\n",
378			c_in_name, n_atoms, atomIndex );
379			return strdup( painCave.errMsg );
380			}
381			vy = atof( foo );
382
383			foo = strtok(NULL, " ,;\t");
384			if(foo == NULL){
385			sprintf( painCave.errMsg,
386			"error in reading velocity z from %s\n"
387			"natoms = %d, index = %d\n",
388			c_in_name, n_atoms, atomIndex );
389			return strdup( painCave.errMsg );
390			}
391			vz = atof( foo );
392
393
394			// get the quaternions
395
396			if( atoms[atomIndex]->isDirectional() ){
397
398			foo = strtok(NULL, " ,;\t");
399			if(foo == NULL){
400			sprintf(painCave.errMsg,
401			"error in reading quaternion 0 from %s\n"
402			"natoms = %d, index = %d\n",
403			c_in_name, n_atoms, atomIndex );
404			return strdup( painCave.errMsg );
405			}
406			q[0] = atof( foo );
407
408			foo = strtok(NULL, " ,;\t");
409			if(foo == NULL){
410			sprintf( painCave.errMsg,
411			"error in reading quaternion 1 from %s\n"
412			"natoms = %d, index = %d\n",
413			c_in_name, n_atoms, atomIndex );
414			return strdup( painCave.errMsg );
415			}
416			q[1] = atof( foo );
417
418			foo = strtok(NULL, " ,;\t");
419			if(foo == NULL){
420			sprintf( painCave.errMsg,
421			"error in reading quaternion 2 from %s\n"
422			"natoms = %d, index = %d\n",
423			c_in_name, n_atoms, atomIndex );
424			return strdup( painCave.errMsg );
425			}
426			q[2] = atof( foo );
427
428			foo = strtok(NULL, " ,;\t");
429			if(foo == NULL){
430			sprintf( painCave.errMsg,
431			"error in reading quaternion 3 from %s\n"
432			"natoms = %d, index = %d\n",
433			c_in_name, n_atoms, atomIndex );
434			return strdup( painCave.errMsg );
435			}
436			q[3] = atof( foo );
437
438			// get the angular velocities
439
440			foo = strtok(NULL, " ,;\t");
441			if(foo == NULL){
442			sprintf( painCave.errMsg,
443			"error in reading angular momentum jx from %s\n"
444			"natoms = %d, index = %d\n",
445			c_in_name, n_atoms, atomIndex );
446			return strdup( painCave.errMsg );
447			}
448			jx = atof( foo );
449
450			foo = strtok(NULL, " ,;\t");
451			if(foo == NULL){
452			sprintf( painCave.errMsg,
453			"error in reading angular momentum jy from %s\n"
454			"natoms = %d, index = %d\n",
455			c_in_name, n_atoms, atomIndex );
456			return strdup( painCave.errMsg );
457			}
458			jy = atof(foo );
459
460			foo = strtok(NULL, " ,;\t");
461			if(foo == NULL){
462			sprintf( painCave.errMsg,
463			"error in reading angular momentum jz from %s\n"
464			"natoms = %d, index = %d\n",
465			c_in_name, n_atoms, atomIndex );
466			return strdup( painCave.errMsg );
467			}
468			jz = atof( foo );
469
470			dAtom = ( DirectionalAtom* )atoms[atomIndex];
471
472			// check that the quaternion vector is normalized
473
474			qSqr = (q[0] * q[0]) + (q[1] * q[1]) + (q[2] * q[2]) + (q[3] * q[3]);
475
476			qLength = sqrt( qSqr );
477			q[0] = q[0] / qLength;
478			q[1] = q[1] / qLength;
479			q[2] = q[2] / qLength;
480			q[3] = q[3] / qLength;
481
482			dAtom->setQ( q );
483
484			// add the angular velocities
485
486			dAtom->setJx( jx );
487			dAtom->setJy( jy );
488			dAtom->setJz( jz );
489			}
490
491			// add the positions and velocities to the atom
492
493			atoms[atomIndex]->setX( rx );
494			atoms[atomIndex]->setY( ry );
495			atoms[atomIndex]->setZ( rz );
496
497			atoms[atomIndex]->set_vx( vx );
498			atoms[atomIndex]->set_vy( vy );
499			atoms[atomIndex]->set_vz( vz );
500
501			return NULL;
502			}
503	chuckv	436
504
505			#ifdef IS_MPI
506
507			// a couple of functions to let us escape the read loop
508
509			void nodeZeroError( void ){
510			int j, myStatus;
511
512			myStatus = 0;
513			for (j = 0; j < mpiSim->getNumberProcessors(); j++) {
514			MPI::COMM_WORLD.Send( &myStatus, 1, MPI_INT, j,
515			TAKE_THIS_TAG_INT);
516			}
517
518
519			MPI_Finalize();
520			exit (0);
521
522			}
523
524			void anonymousNodeDie( void ){
525
526			MPI_Finalize();
527			exit (0);
528			}
529
530			#endif //is_mpi