#include "utility.h"
#include "newgeo.h"

int read_geo(geo_type,raw_file_name)
/*============================================================================*/
/* PURPOSE: READ IN A GEOMETRY FROM A FILE.
/* WRITTEN: JOHN R. HURST
/* MODIFICATIONS:
/*	12 OCT 1993 MVG: ADDED GENERIC CARTESIAN COORDS FILE CAPABILITY.
/*	29 JUL 1992 MVG: ADDED SPARTAN .ARC FILE CAPABILITY.
*/
  int geo_type;		/* TYPE OF GEOMETRY. */
  char raw_file_name[];	/* RAW FILENAME AS ENTERED BY USER. */
  {
  int natom;		/* LOOP INDEX; WHICH ATOM. */
  int nintcoord;	/* LOOP INDEX; WHICH INTERNAL COORDINATE. */
  int status;
  int data_read;

  void exit();

  /* ERASE ANY OLD GEOMETRY THAT MAY BE LYING AROUND. */
  memset(intco,0,sizeof intco);
  for (natom=0; natom<MAX_ATOMS; natom++)
    {
    for (nintcoord=0; nintcoord<3; nintcoord++)
      {
      /* UNLESS OTHERWISE SPECIFIED (WHEN READING A GEOMETRY), TREAT EACH */
      /* INTERNAL COORDINATE (BOND, ANGLE, DIHEDRAL) AS OPTIMIZABLE. */
      intco[natom].type[nintcoord]=PARAM_VARIABLE;
      }
    }
  memset(gauss_variables,0,sizeof gauss_variables);
  gauss_variable_cnt = 0;
/*  memset(ampac_control,0,sizeof ampac_control);
  memset(gauss_control,0,sizeof gauss_control);
  memset(header_text,0,sizeof header_text);*/
  geometry_source=TYPE_NONE;
  source_title[0]=0;

  /* QUERY THE USER FOR THE TYPE OF GEO FILE TO BE READ IF NOT EXPRESS MODE. */
  if (!express_mode)
    {
    if ((geo_type=get_input_type())==TYPE_NONE) return(FALSE);
    }

  do
    {
    /* QUERY USER FOR THE FILE NAME TO BE READ IF NOT EXPRESS MODE. */
    if (!express_mode)
      {
      printf("\n");
      status=gstring("Enter file name to read",NULL_NOT_OK,raw_file_name);
      if (status==ABORT_ENTRY) return(FALSE);
      }

    /* READ IN THE FILE ACCORDING TO THE GEOMETRY TYPE. */
    data_read=read_data(geo_type,raw_file_name);
    } while (!data_read && !express_mode);

  if (data_read)
    {
    geo_entered=TRUE;
    geometry_source=geo_type;	/* REMEMBER THE DATA SOURCE. */
    return(TRUE);
    }
  else return(FALSE);
  }

int get_input_type()
/*============================================================================*/
  {
  int status;
  char choice;

  void clear_screen();		/* CLEAR SCREEN, POSSIBLY DISPLAY FILES. */

  /* SELECT AN INPUT GEOMETRY FILE TYPE TO READ. */
  clear_screen(NO_DISPLAY_FILES);
  if (!express_mode) printf("              === READ A FILE ===\n\n");
  else printf("     === EXPRESS MODE INPUT FILE TYPE SELECTION ===\n\n");
  printf("A) SYBYL mol file\n");
  printf("B) CADPAC internal coordinates input file\n");
  printf("C) CADPAC cartesian coordinates input file\n");
  printf("D) CADPAC punch file\n");
  printf("E) AMPAC internal coordinates input file\n");
  printf("F) AMPAC cartesian coordinates input file\n");
  printf("G) AMPAC output file\n");
  printf("H) MOPAC internal coordinates input file\n");
  printf("I) MOPAC cartesian coordinates input file\n");
  printf("J) MOPAC output file\n");
  printf("K) GAUSSIAN internal coordinates input file\n");
  printf("L) HONDO punch file\n");
  printf("M) MM2 input file\n");
  printf("N) MM3 input file\n");
  printf("O) UNICHEM structure file\n");
  printf("P) SYBYL mol2 file\n");
  printf("Q) SPARTAN input file\n");
  printf("R) SPARTAN archive file\n");
  printf("S) Generic cartesian coordinate file\n\n");

  if (!express_mode) status=gchoice("Enter file type to read","abcdefghijklmnopqrs",NULL_NOT_OK,&choice);
  else status=gchoice("Enter input type of all files on command line","abcdefghijklmnopqrs",NULL_NOT_OK,&choice);

  /* DETERMINE WHICH OPTION WAS CHOSEN. */
  if (choice=='A') return(TYPE_SYBYL_MOL);
  else if (choice=='B') return(TYPE_CADPAC_INTERNAL);
  else if (choice=='C') return(TYPE_CADPAC_CART);
  else if (choice=='D') return(TYPE_CADPAC_PUNCH);
  else if (choice=='E') return(TYPE_AMPAC_INTERNAL);
  else if (choice=='F') return(TYPE_AMPAC_CART);
  else if (choice=='G') return(TYPE_AMPAC_OUTPUT);
  else if (choice=='H') return(TYPE_MOPAC_INTERNAL);
  else if (choice=='I') return(TYPE_MOPAC_CART);
  else if (choice=='J') return(TYPE_MOPAC_OUTPUT);
  else if (choice=='K') return(TYPE_GAUSSIAN_INTERNAL);
  else if (choice=='L') return(TYPE_HONDO_PUNCH);
  else if (choice=='M') return(TYPE_MM2_INPUT);
  else if (choice=='N') return(TYPE_MM3_INPUT);
  else if (choice=='O') return(TYPE_UNICHEM_STRUCTURE);
  else if (choice=='P') return(TYPE_SYBYL_MOL2);
  else if (choice=='Q') return(TYPE_SPARTAN_INPUT);
  else if (choice=='R') return(TYPE_SPARTAN_ARCHIVE);
  else if (choice=='S') return(TYPE_GENERIC_CART);
  else return(TYPE_NONE);
  }

int read_data(geo_type,raw_file_name)
/*============================================================================*/
  int geo_type;
  char raw_file_name[];
  {
  char possible_extensions[80];
  FILE* infile;			/* file for input of structure */
  int file_found;
  int data_read;

  /* READ IN THE FILE ACCORDING TO THE GEOMETRY TYPE.  NOTE THAT IF AN */
  /* INTERNAL FORMAT FILE IS READ, THE INTERNAL COORDINATES ARE FORCED TO */
  /* BE RECALCULATED (VIA INTGEN()) TO MAINTAIN CONSISTENCY WITH THE TYPE */
  /* OF INTERNAL COORDINATES FORMULATED FOR CARTESIAN COORDINATE FILES. */
  data_read=FALSE;
  file_found=FALSE;
  switch(geo_type)
    {
    case TYPE_SYBYL_MOL:
      strcpy(possible_extensions,".mol, .MOL, .syb, .SYB");
      if ((infile=file_opened(raw_file_name,possible_extensions,"r",input_file_name))!=NULL)
        {
        file_found=TRUE;
        /* BONDS ARE READ FROM MOL FILE, SO DO *NOT* CALL BONDGEN. */
        if (read_sybyl_mol(infile) && intgen()) data_read=TRUE;
        }
      break;

    case TYPE_SYBYL_MOL2:
      strcpy(possible_extensions,".mol2, .MOL2");
      if ((infile=file_opened(raw_file_name,possible_extensions,"r",input_file_name))!=NULL)
        {
        file_found=TRUE;
        /* BONDS ARE READ FROM MOL2 FILE, SO DO *NOT* CALL BONDGEN. */
        if (read_sybyl_mol2(infile) && intgen()) data_read=TRUE;
        }
      break;

    case TYPE_MM2_INPUT:
      strcpy(possible_extensions,".mm2");
      if ((infile=file_opened(raw_file_name,possible_extensions,"r",input_file_name))!=NULL)
        {
        file_found=TRUE;
        /* BONDS ARE READ FROM MM2 INPUT FILE, SO DO *NOT* CALL BONDGEN. */
        if (read_mm2_input(TYPE_MM2_INPUT,infile) && intgen()) data_read=TRUE;
        }
      break;

    case TYPE_MM3_INPUT:
      strcpy(possible_extensions,".mm3");
      if ((infile=file_opened(raw_file_name,possible_extensions,"r",input_file_name))!=NULL)
        {
        file_found=TRUE;
        /* BONDS ARE READ FROM MM3 INPUT FILE, SO DO *NOT* CALL BONDGEN. */
        if (read_mm2_input(TYPE_MM3_INPUT,infile) && intgen()) data_read=TRUE;
        }
      break;

    default:
      printf("Error: Unknown geo_type (%d) in read_geo.\n",geo_type);
      exit(PROGRAM_FAILED);
    }

  if (!file_found)
     {
     /* IF THE USER SPECIFIED AN EXTENSION (FILENAME==RAWFILENAME), TELL */
     /* THEM THAT THAT FILE WAS NOT FOUND, ELSE TELL THEM THE VARIATIONS */
     /* THAT WERE TRIED (POSSIBLE_EXTENSIONS). */
     if (strcmp(input_file_name,raw_file_name)==0) printf("Error: File %s could not be opened.\n",input_file_name);
     else printf("Error: File %s (%s) could not be opened.\n",raw_file_name,possible_extensions);
     }
  else fclose(infile);

  return(data_read);
  }