molecule.c

本文件是ni公司的labwindows/cvi软件的部分例子和源程序

//----------------------------------------------------------------------------
// Module to display a "molecule" as spheres
//----------------------------------------------------------------------------
#include <windows.h>
#include <GL\gl.h>
#include <GL\glu.h>

#include <userint.h>
#include <ansi_c.h>

#include "toolbox.h"
#include "ogldemo.h"

#define C_COLOR glColor3f(0.0f, 0.0f, 1.0f)
#define H_COLOR glColor3f(1.0f, 0.0f, 0.0f)
#define O_COLOR glColor3f(0.0f, 1.0f, 0.0f)
#define N_COLOR glColor3f(1.0f, 1.0f, 1.0f)
#define HN_COLOR glColor3f(1.0f, 0.0f, 1.0f)
#define NA_COLOR glColor3f(1.0f, 1.0f, 0.0f)

typedef struct tag_Molecule{
    char AtomName[10];
    float X;
    float Y;
    float Z;
}MOLECULE;  

struct {
    float X; 
    float Y; 
    float Z;
}gAngle={0.0,0.0,0.0};

// Global variables
static ListType List=NULL;     
static float        gZoomZ=0.0;           
static int molecule_list=0;
static int reload = 0;
static int prevFastFlag = 0;

// Local functions
void RenderMolecule(int fastFlag);            
static void SetupRC(int fastFlag);    
static void ReadMolecule(ListType *List);
static void DrawMolecule(ListType *List,int fastFlag);

void ConvertString(char *strBuff,ListType localList,int *Val)
{
    register int i;
    MOLECULE        Mol;
    char                c;

    RemoveSurroundingWhiteSpace (strBuff);
    if(strlen(strBuff)==0)
        return;
    else{   
        // the line can be a comment, the number of atom or an atom
        if(!*Val){
            *Val = atoi(strBuff);
            if(!*Val && strBuff[0]!='#'){
                sscanf(strBuff, "%s %f %f %f", Mol.AtomName, &Mol.X, &Mol.Y, &Mol.Z);   
                ListInsertItem (localList, &Mol, END_OF_LIST);
                return;
            }   
            else
                return;
        }   
        if(strBuff[0]!='#'){
            sscanf(strBuff, "%s %f %f %f", Mol.AtomName, &Mol.X, &Mol.Y, &Mol.Z);   
            for(i=0; i<strlen(Mol.AtomName); i++)
                Mol.AtomName[i] = toupper(Mol.AtomName[i]);
                
            ListInsertItem (localList, &Mol, END_OF_LIST);
        }
    }   
}

int LoadFile(char *Path)
{
    char                strBuff[255];
    FILE                *Stream;
    ListType localList = NULL;
    int Val = 0;

    Stream = fopen (Path, "r");
    if(Stream==NULL)
        return -1;
    
    localList = ListCreate (sizeof(MOLECULE));
    if (!localList)
        return -1;
    while(fgets (strBuff, 255, Stream))
        ConvertString(strBuff,localList,&Val);
    fclose(Stream);
    if(Val && Val!=ListNumItems (localList))
    {
        ListDispose(localList);
        return -1;
    }
    else
        if (List)
            ListDispose(List);
        
    List = localList;
    reload = 1;
    return 0;
}


// Read a molecule in a .xyz file and draw it
int LoadMoleculeFromArray(char **molecule)
{
    char **ptr = molecule;
    int Val = 0;
    ListType localList = NULL;

    localList = ListCreate (sizeof(MOLECULE));
    if (!localList)
        return -1;

    for(;*ptr;ptr++)
        ConvertString(*ptr,localList,&Val);
        
    if(Val && Val!=ListNumItems (localList))
    {
        ListDispose(localList);
        return -1;
    }
    else
        if (List)
            ListDispose(List);
        
    List = localList;
    reload = 1;
    return 0;
}       

// Read a molecule in a .xyz file and draw it
int LoadMolecule(void)
{
    
    static char Path[MAX_PATHNAME_LEN];
    int                 Status;
    
    Status = FileSelectPopup ("", "*.xyz", "", "Select a File", VAL_SELECT_BUTTON, 0, 1, 1, 0, Path);
    if(Status==VAL_NO_FILE_SELECTED)
        return -1;
    return LoadFile(Path);
}

// bUpdate indicates if the Rendering context need to be refreshed or not
// this occurs only when a new Molecule is drawn for the first time
void RenderMolecule(int fastFlag){
    if (prevFastFlag != fastFlag)
    {
        prevFastFlag = fastFlag;
        reload = 1;
    }
    
    // Draw the molecule
    if(glIsList(molecule_list) && !reload)
        glCallList(molecule_list);     
    else
    {
        SetupRC(fastFlag);
        if(glIsList(molecule_list))
            glCallList(molecule_list);   
    }
}

// Set up the rendering context AND teach Opengl how to draw
// the current molecule
// A list is involved to speed up the drawing process
static void SetupRC(int fastFlag){
    reload = 0; 
    if(!glIsList(molecule_list))
        molecule_list = glGenLists(1);
        
    if(glIsList(molecule_list))
    {
        glNewList(molecule_list, GL_COMPILE);
        if (glGetError()  != GL_NO_ERROR)
            printf("Error Found\n");
    }

    DrawMolecule(&List,fastFlag);

    if(glIsList(molecule_list))
        glEndList();

    return;
}

// This function is only call once per molecule
// to let OpenGL learn how to fraw the molecule
// See the use of glCallList(molecule_list) in
// RenderScene function
static void DrawMolecule(ListType *List,int fastFlag){
    
    int                     NbItem=0;
    int                     i;
    MOLECULE            *Ptr=NULL;
    GLUquadricObj   *obj;
    
    obj = gluNewQuadric();
    if (fastFlag)
        gluQuadricDrawStyle(obj,GLU_POINT);
        
    NbItem = ListNumItems(*List);
    for(i=1; i<=NbItem; i++){
        Ptr = ListGetPtrToItem (*List, i);
        
        // This part really need more work ...
        // the aim of the game is to select the color 
        // corresponding to the atom name
        // In first approximation we make a difference between 2 letters 
        // atom name and one letter atom name
        
        // One letter atom name
        if(strlen(Ptr->AtomName)==1){
            switch(Ptr->AtomName[0]){
                case 'C':
                    C_COLOR;
                break;
                case 'H':
                    H_COLOR;
                break;
                case 'O':
                    O_COLOR;
                break;
                case 'N':
                    N_COLOR;
                break;
                // The program found a one letter atom name for which no color has been defined
                default:
                    assert(FALSE);
            }   
        // Two letters atom name    
        }else{
            if(!strcmp(Ptr->AtomName, "HN"))
                HN_COLOR;
            else if(!strcmp(Ptr->AtomName, "NA"))
                NA_COLOR;
            else
                // The program found a two letter atom name for which no color has been defined
                assert(FALSE);
        }
        
        glPushMatrix();
            glTranslatef(Ptr->X/4, Ptr->Y/4, Ptr->Z/4);
            gluSphere(obj, 0.125, 10, 10);  
        glPopMatrix();  
    }
    gluDeleteQuadric(obj);
    return;
}