main_process.c

药物开发中的基于结构的从头设计代码

# include "process.h"

Parameter *parm=NULL; 

int main(int argc,char *argv[])
{
	extern Parameter *parm;

        if(argc!=2)
                {
                 printf("\n");
                 puts("Error: no index file is given for PROCESS.");
                 puts("The correct usage is: process index_file");
                 exit(1);
                }

        printf("\nLigBuilder/Process starts to run ... ");
        printf("%s\n",Get_Time());

        Set_Random_Number();

        printf("Now reading parameters from '%s' ... \n", argv[1]);
        Parameter parameter(argv[1]); parm=&parameter;
        // parameter.Show_Content();

	Population population;

	printf("Now reading molecules from '%s' ...\n", parm->ligands_file);
	population.Analyze_Population(parm->ligands_file);

	printf("\nNow extracting the valid molecules ...\n");
	population.Extract_Members(parm->ligands_file);

	printf("Now selecting the top molecules according to binding scores ... \n");
        population.Select_Results();

        printf("Now clustering these molecules ...\n");
        population.Cluster_Results();

        printf("Now outputing these molecules ...\n");
        population.Output_Results();

	// population.Target_Similarity("test.mol2");

	printf("\nLigBuilder/Process has done the job successfully ... ");
        printf("%s\n",Get_Time());

	return 0;
}