Commit e67c351f authored by Leonardo Solis's avatar Leonardo Solis
Browse files

merged #40 (better hardcoding) into fastergrad

parents 29471253 01a20022

common/defines.h

+2 −1
Original line number Diff line number Diff line
@@ -39,7 +39,8 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. 
	#define NUM_OF_THREADS_PER_BLOCK 64

#endif



#define ATYPE_NUM 		22

#define ATYPE_NUM 		22	// initial: 22

#define ATYPE_GETBONDS		16	// initial: 16

#define MAX_NUM_OF_ATOMS 	256

#define MAX_NUM_OF_ATYPES 	14

#define MAX_NUM_OF_ROTBONDS 	32

host/src/calcenergy.cpp

+0 −2
Original line number Diff line number Diff line
@@ -298,8 +298,6 @@ int prepare_const_fields_for_gpu(Liganddata* myligand_reference, 
	// "atom_rotbonds": array that contains the rotatable bonds - atoms assignment.

	// If the element atom_rotbonds[atom index][rotatable bond index] is equal to 1,

	// it means,that the atom must be rotated if the bond rotates. A 0 means the opposite.





	for (i=0; i<MAX_NUM_OF_ROTBONDS; i++)

	{

		num_rotating_atoms_per_rotbond [i] = 0;

host/src/getparameters.cpp

+0 −2
Original line number Diff line number Diff line
@@ -21,7 +21,6 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. 


*/





#include "getparameters.h"



int get_filenames_and_ADcoeffs(const int* argc,
@@ -232,7 +231,6 @@ void get_commandpars(const int* argc, 
				printf("Warning: value of -dang argument ignored. Value must be a float between 0 and 180.\n");

		}





		//Argument: mutation rate. Must be a float between 0 and 100.

		//Means the rate of mutations (cca) in percent.

		if (strcmp("-mrat", argv [i]) == 0)

host/src/miscellaneous.cpp

+19 −45
Original line number Diff line number Diff line
@@ -123,21 +123,6 @@ void vec_point2line(const double point [], const double line_pointA [], const do 
		vec [i] = proj_of_point [i] - point [i];

}



// -------------------------------------------------------------------

// L30nardoSV

// Replacing rotation genes: from spherical space to Shoemake space

// gene [0:2]: translation -> kept as original x, y, z

// gene [3:5]: rotation    -> transformed into Shoemake (u1: adimensional, u2&u3: sexagesimal)

// gene [6:N]: torsions	   -> kept as original angles	(all in sexagesimal)



// Shoemake ranges:

// u1: [0, 1]

// u2: [0: 2PI] or [0: 360]



// Random generator in the host is changed:

// LCG (original, myrand()) -> CPP std (rand())

// -------------------------------------------------------------------



void rotate(double point [], const double movvec [], const double normvec [], const double* angle, int debug)

//The function rotates the point given by the first parameter around an axis

//which is parallel to vector normvec and which
@@ -172,7 +157,6 @@ void rotate(double point [], const double movvec [], const double normvec [], co 
	//i*(a1b2+a2b1+c1d2-c2d1)+

	//j*(a1c2+a2c1+b2d1-b1d2)+

	//k*(a1d2+a2d1+b1c2-b2c1)

	//



	anglediv2 = (*angle)/2/180*PI;

	cos_anglediv2 = cos(anglediv2);
@@ -252,6 +236,19 @@ void rotate(double point [], const double movvec [], const double normvec [], co 
}



#if 0

// -------------------------------------------------------------------

// Replacing rotation genes: from spherical space to Shoemake space

// gene [0:2]: translation -> kept as original x, y, z

// gene [3:5]: rotation    -> transformed into Shoemake (u1: adimensional, u2&u3: sexagesimal)

// gene [6:N]: torsions	   -> kept as original angles	(all in sexagesimal)



// Shoemake ranges:

// u1: [0, 1]

// u2: [0: 2PI] or [0: 360]



// Random generator in the host is changed:

// LCG (original, myrand()) -> CPP std (rand())

// -------------------------------------------------------------------

void rotate_shoemake(double point [], 

		    const double movvec [], 

		    const double shoemake [],
@@ -296,7 +293,6 @@ void rotate_shoemake(double point [], 
	//i*(a1b2+a2b1+c1d2-c2d1)+

	//j*(a1c2+a2c1+b2d1-b1d2)+

	//k*(a1d2+a2d1+b1c2-b2c1)

	//



/*

	anglediv2 = (*angle)/2/180*PI;
@@ -388,25 +384,6 @@ void rotate_shoemake(double point [], 
}

#endif









































double angle_of_vectors(const double vector1 [], const double vector2 [])

//The function's inputs are two position vectors (whose starting point is the origo).

//The function returns the angle between them.
@@ -489,7 +466,6 @@ void print_binary_string(unsigned long long to_print) 
}



#ifndef _WIN32

// OCLADock

// This was disabled for Windows

int stricmp(const char* str1, const char* str2)

//The function compares the two input strings and
@@ -527,8 +503,6 @@ int stricmp(const char* str1, const char* str2) 
}

#endif







unsigned int genseed(unsigned int init)

//The function generates random numbers with a linear congruential generator,

//using Visual C++ generator constants.

host/src/processgrid.cpp

+0 −2
Original line number Diff line number Diff line
@@ -39,7 +39,6 @@ int get_gridinfo(const char* fldfilename, Gridinfo* mygrid) 
	//char* filename = basename(ts1);



	#ifndef _WIN32

	// OCLADock

	char* ts1 = strdup(fldfilename);

	mygrid->grid_file_path = dirname(ts1);

	#else
@@ -168,7 +167,6 @@ int get_gridvalues_f(const Gridinfo* mygrid, float** fgrids) 
		strcat(tempstr, "/");

		strcat(tempstr, mygrid->receptor_name);

		

		// OCLADock

		//strcpy(tempstr, mygrid->receptor_name);

		//-------------------------------------

		strcat(tempstr, ".");