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xsun |
1185 |
#include<stdio.h> |
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#include<string.h> |
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#include<stdlib.h> |
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#include<math.h> |
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// Structures to store our data: |
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// coords holds the data for a single tethered dipole: |
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struct coords{ |
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double pos[3]; // cartesian coords |
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double theta; // orientational angle relative to z axis |
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double phi; // orientational angle in x-y plane |
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double mu; // dipole strength |
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char name[30]; // an identifier for the type of atom |
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}; |
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// state holds the current "configuration" of the entire system |
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struct system { |
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int nAtoms; // Number of Atoms in this configuration |
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struct coords *r; // The set of coordinates for all atoms |
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double beta; // beta = 1 /(kb*T) |
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double strength; // strength of the dipoles (Debye) |
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double z0; // default z axis position |
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double theta0; // default theta angle |
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double kz; // force constant for z displacement |
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double ktheta; // force constant for theta displacement |
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int nCycles; // How many cycles to do in total |
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int iCycle; // How many cycles have we done? |
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int nMoves; // How many MC moves in each cycle |
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int nSample; // How many cycles between samples |
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double Hmat[2][2]; // The information about the size of the per. box |
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double HmatI[2][2]; // The inverse box |
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double energy; // The current Energy |
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double dtheta; // maximum size of a theta move |
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double deltaz; // maximum size of a z move |
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double deltaphi; // maximum size of a phi move |
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int nAttempts; // number of MC moves that have been attempted |
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int nAccepts; // number of MC moves that have been accepted |
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int nx; // number of unit cells in x direction |
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int ny; // number of unit cells in y direction |
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struct system *next; // Next frame in the linked list |
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}; |
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char *program_name; /* the name of the program */ |
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// Function prototypes: |
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int main(argc, argv) |
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int argc; |
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char *argv[]; |
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{ |
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FILE *in_file; |
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char in_name[500]; |
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char *eof_test, *foo; |
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char read_buffer[1000]; |
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int lineCount = 0; |
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double uxi, uyi, uzi, p1; |
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double aLat, bLat; |
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int cells; |
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int i, j, nloops; |
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int newx, newy, newindex, index; |
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int new_i, new_j, new_index; |
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int N, nframes; |
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double freq_x, freq_y, zero_freq_x, zero_freq_y, freq; |
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double maxfreqx, maxfreqy, maxfreq, dfreq; |
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double dx, dy, dx1, dy1, xTemp, yTemp, pt1x, pt1y, pt2x, pt2y; |
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int whichbinx, whichbiny, minwhichbinx, minwhichbiny, maxwhichbinx, maxwhichbiny, n; |
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double hist[500][500], averdh2[500][500]; |
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int nbins, nx, ny; |
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int *samples; |
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double *bin; |
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double dh2; |
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int done; |
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char current_flag; |
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program_name = argv[0]; |
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if (argc >= 2) |
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strcpy(in_name, argv[1]); |
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/* |
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for(i = 1; i < argc; i++){ |
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if(argv[i][0] == '-'){ |
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done = 0; |
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j = 1; |
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current_flag = argv[i][j]; |
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while( (current_flag != '\0') && ( !done ) ){ |
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switch(current_flag){ |
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case 'i': |
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i++; |
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strcpy( in_name, argv[i] ); |
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done = 1; |
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break; |
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} |
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} |
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} |
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} |
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*/ |
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struct system* state; |
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struct system* temp_state; |
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struct coords* r; |
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in_file = fopen(in_name, "r"); |
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if(in_file == NULL){ |
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printf("Cannot open file \"%s\" for reading.\n", in_name); |
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exit(8); |
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} |
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nframes = 0; |
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n = 0; |
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// start reading the first frame |
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eof_test = fgets(read_buffer, sizeof(read_buffer), in_file); |
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lineCount++; |
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state = (struct system *) malloc(sizeof(struct system)); |
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state->next = NULL; |
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state->strength = 10.0; |
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dh2 = 0.0; |
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for(i = 0; i < 500; i++){ |
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for(j = 0; j < 500; j++){ |
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averdh2[i][j] = 0.0; |
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} |
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} |
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while(eof_test != NULL){ |
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nframes++; |
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(void)sscanf(read_buffer, "%d", &state->nAtoms); |
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N = 2 * state->nAtoms; |
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state->r = (struct coords *)calloc(N, sizeof(struct coords)); |
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// read and the comment line and grab the time and box dimensions |
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eof_test = fgets(read_buffer, sizeof(read_buffer), in_file); |
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lineCount++; |
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if(eof_test == NULL){ |
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printf("error in reading file at line: %d\n", lineCount); |
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exit(8); |
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} |
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foo = strtok( read_buffer, " ,;\t\n" ); |
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(void)sscanf( read_buffer, "%d", &state->iCycle ); |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading file at line: %d\n", lineCount); |
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exit(8); |
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} |
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(void)sscanf(foo, "%d", &state->nx); |
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nx = state->nx; |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading file at line: %d\n", lineCount); |
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exit(8); |
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} |
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(void)sscanf(foo, "%d", &state->ny); |
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ny = state->ny; |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading file at line: %d\n", lineCount); |
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exit(8); |
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} |
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(void)sscanf(foo, "%lf",&state->Hmat[0][0]); |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading file at line: %d\n", lineCount); |
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exit(8); |
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} |
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(void)sscanf(foo, "%lf",&state->Hmat[1][0]); |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading file at line: %d\n", lineCount); |
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exit(8); |
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} |
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(void)sscanf(foo, "%lf",&state->Hmat[0][1]); |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading file at line: %d\n", lineCount); |
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exit(8); |
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} |
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(void)sscanf(foo, "%lf",&state->Hmat[1][1]); |
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// Length of the two box vectors: |
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dx = sqrt(pow(state->Hmat[0][0], 2) + pow(state->Hmat[1][0], 2)); |
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dy = sqrt(pow(state->Hmat[0][1], 2) + pow(state->Hmat[1][1], 2)); |
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aLat = dx / (double)(state->nx); |
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bLat = dy / (double)(state->ny); |
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// FFT stuff depends on nx and ny, so delay allocation until we have |
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// that information |
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for (i=0;i<state->nAtoms;i++){ |
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eof_test = fgets(read_buffer, sizeof(read_buffer), in_file); |
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lineCount++; |
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if(eof_test == NULL){ |
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printf("error in reading file at line: %d\n", lineCount); |
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exit(8); |
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} |
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foo = strtok(read_buffer, " ,;\t\0"); |
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(void)strcpy(state->r[i].name, foo); //copy the atom name |
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// next we grab the positions |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading postition x from %s\n" |
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"natoms = %d, line = %d\n", |
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in_name, state->nAtoms, lineCount ); |
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exit(8); |
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} |
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(void)sscanf( foo, "%lf", &state->r[i].pos[0] ); |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading postition y from %s\n" |
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"natoms = %d, line = %d\n", |
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in_name, state->nAtoms, lineCount ); |
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exit(8); |
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} |
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(void)sscanf( foo, "%lf", &state->r[i].pos[1] ); |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading postition z from %s\n" |
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"natoms = %d, line = %d\n", |
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in_name, state->nAtoms, lineCount ); |
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exit(8); |
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} |
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(void)sscanf( foo, "%lf", &state->r[i].pos[2] ); |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading angle phi from %s\n" |
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"natoms = %d, line = %d\n", |
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in_name, state->nAtoms, lineCount ); |
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exit(8); |
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} |
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(void)sscanf( foo, "%lf", &state->r[i].phi ); |
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256 |
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foo = strtok(NULL, " ,;\t\0"); |
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if(foo == NULL){ |
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printf("error in reading unit vector x from %s\n" |
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"natoms = %d, line = %d\n", |
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in_name, state->nAtoms, lineCount ); |
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exit(8); |
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} |
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(void)sscanf( foo, "%lf", &uxi ); |
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265 |
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foo = strtok(NULL, " ,;\t\0"); |
266 |
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if(foo == NULL){ |
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printf("error in reading unit vector y from %s\n" |
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"natoms = %d, line = %d\n", |
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in_name, state->nAtoms, lineCount ); |
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exit(8); |
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} |
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(void)sscanf( foo, "%lf", &uyi ); |
273 |
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274 |
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foo = strtok(NULL, " ,;\t\0"); |
275 |
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if(foo == NULL){ |
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printf("error in reading unit vector z from %s\n" |
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"natoms = %d, line = %d\n", |
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in_name, state->nAtoms, lineCount ); |
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exit(8); |
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} |
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(void)sscanf( foo, "%lf", &uzi ); |
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state->r[i].theta = acos(uzi); |
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// The one parameter not stored in the dump file is the dipole strength |
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state->r[i].mu = state->strength; |
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} |
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289 |
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minwhichbinx = 0; |
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minwhichbiny = 0; |
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maxwhichbinx = 0; |
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maxwhichbiny = 0; |
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294 |
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for(i = 0; i< (state->nAtoms - 1); i++){ |
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for(j = i + 1; j < state->nAtoms; j++){ |
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297 |
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dx = state->r[j].pos[0] - state->r[i].pos[0]; |
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dy = state->r[j].pos[1] - state->r[i].pos[1]; |
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whichbinx = (int) (dx * 2 / aLat) + 2 * state->nx; |
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whichbiny = (int) (dy * 2 / bLat) + 2 * state->ny; |
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maxwhichbinx = ((maxwhichbinx > whichbinx) ? maxwhichbinx : whichbinx); |
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maxwhichbiny = ((maxwhichbiny > whichbiny) ? maxwhichbiny : whichbiny); |
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minwhichbinx = ((minwhichbinx < whichbinx) ? minwhichbinx : whichbinx); |
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minwhichbiny = ((minwhichbiny < whichbiny) ? minwhichbiny : whichbiny); |
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309 |
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dh2 = pow((state->r[j].pos[2] - state->r[i].pos[2]), 2); |
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311 |
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hist[whichbinx][whichbiny] += dh2; |
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} |
313 |
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n++; |
314 |
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} |
315 |
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316 |
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317 |
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temp_state = state->next; |
318 |
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state->next = NULL; |
319 |
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320 |
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if (temp_state != NULL) { |
321 |
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free(temp_state->r); |
322 |
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free(temp_state); |
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} |
324 |
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325 |
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// Make a new frame |
326 |
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327 |
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temp_state = (struct system *) malloc(sizeof(struct system)); |
328 |
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temp_state->next = state; |
329 |
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state = temp_state; |
330 |
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eof_test = fgets(read_buffer, sizeof(read_buffer), in_file); |
331 |
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lineCount++; |
332 |
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} |
333 |
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334 |
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for(whichbinx = minwhichbinx; whichbinx < (maxwhichbinx + 1); whichbinx++){ |
335 |
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for(whichbiny = minwhichbiny; whichbiny < (maxwhichbiny + 1); whichbiny++){ |
336 |
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averdh2[whichbinx][whichbiny] = hist[whichbinx][whichbiny] / (double)n; |
337 |
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} |
338 |
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} |
339 |
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340 |
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for(whichbinx = minwhichbinx; whichbinx < (maxwhichbinx + 1); whichbinx++){ |
341 |
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for(whichbiny = minwhichbiny; whichbiny < (maxwhichbiny + 1); whichbiny++){ |
342 |
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printf("%lf\t", averdh2[whichbinx][whichbiny]); |
343 |
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} |
344 |
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printf("\n"); |
345 |
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} |
346 |
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347 |
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return 1; |
348 |
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349 |
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} |