ZDOCK : init_ZDOCK function

src/INTBuilder.c

@@ -370,6 +370,13 @@ int main(int argc, char** argv){
                                     dock_res->trans_Y[i],dock_res->trans_Z[i],
                                     dock_res->alpha[i],dock_res->beta[i],
                                     dock_res->gamma[i]);
+            }else if(ZDOCK){
+                init_ZDOCK(&pdbR,&pdbL);
+
+                newPDB = rotate_ZDOCK(pdbL,newPDB,dock_res->trans_X[i],
+                                    dock_res->trans_Y[i],dock_res->trans_Z[i],
+                                    dock_res->alpha[i],dock_res->beta[i],
+                                    dock_res->gamma[i]);
             }else{
                 newPDB = rotate_global(pdbL,pdbR,newPDB,dock_res->distCenters[i],
                                     dock_res->theta[i],dock_res->phi[i],

src/rotation.c

@@ -3,8 +3,23 @@
 #include <string.h>
 #include "struct.h"
 #include "allocate.h"
-
-
+#include "rotation.h"
+
+void init_ZDOCK(struct pdb_values** pdbR_addr, struct pdb_values** pdbL_addr){
+    struct pdb_values* pdbR = *pdbR_addr;
+    struct pdb_values* pdbL = *pdbL_addr;
+    struct pdb_values* newPDB = NULL;
+    
+    newPDB = rotate_ZDOCK(pdbR,newPDB,ZDOCK_REC_X_TRANS,ZDOCK_REC_Y_TRANS,ZDOCK_REC_Z_TRANS,ZDOCK_REC_A_ROT,ZDOCK_REC_B_ROT,ZDOCK_REC_G_ROT);
+    pdbR = newPDB;
+    newPDB = NULL;
+    // TODO : free pdbR
+
+    newPDB = rotate_ZDOCK(pdbL,newPDB,ZDOCK_LIG_X_TRANS,ZDOCK_LIG_Y_TRANS,ZDOCK_LIG_Z_TRANS,ZDOCK_LIG_A_ROT,ZDOCK_LIG_B_ROT,ZDOCK_LIG_G_ROT);
+    pdbL = newPDB;
+    newPDB = NULL;
+    // TODO : free pdbL
+}
 
 
 

src/rotation.h

@@ -12,4 +12,8 @@ void sphericToxyz(float *x, float *y, float *z, float x0, float y0, float z0, fl
 struct pdb_values* rotate_global(struct pdb_values* pdb, struct pdb_values* pdbR, struct pdb_values* newPDB, float R, float theta, float phi, float alpha,float beta,float gamma);
 
 struct pdb_values* rotate_HEX(struct pdb_values* pdb, struct pdb_values* newPDB, float trans_X, float trans_Y, float trans_Z, float alpha,float beta,float gamma);
+
+struct pdb_values* rotate_ZDOCK(struct pdb_values* pdb, struct pdb_values* newPDB, float trans_X, float trans_Y, float trans_Z, float alpha, float beta, float gamma);
+
+void init_ZDOCK(struct pdb_values** pdbR_addr, struct pdb_values** pdbL_addr);
 #endif