Changeset 774ae8 for pcp/src/ions.c

Timestamp:

Apr 21, 2008, 2:19:24 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

36f85c

Parents:

b74e5e

git-author:

Frederik Heber <heber@…> (04/18/08 15:21:30)

git-committer:

Frederik Heber <heber@…> (04/21/08 14:19:24)

Message:

WriteParameters() added
OutputIonCoordinates() uses WriteParameters() and additional parameter whether its MD or StructOpt

File:

• pcp/src/ions.c (modified) (1 diff)

pcp/src/ions.c

@@ -959 +959 @@
 /** Print coordinates of all ions to stdout.
  * \param *P Problem at hand
- */
-void OutputIonCoordinates(struct Problem *P)
-{
-  struct Ions *I = &P->Ion;
-  int is, ia;
-  if (P->Par.me == 0) { 
-    fprintf(stderr, "(%i) ======= Updated Ion Coordinates =========\n",P->Par.me);
+ * \param actual (1 - don't at current RunStruct#OuterStep, 0 - do)
+ */
+void OutputIonCoordinates(struct Problem *P, int actual)
+{
+  //struct RunStruct *R = &P->R;
+  struct Ions *I = &P->Ion;
+  char filename[255];
+  FILE *output;
+  int is, ia, nr = 0;
+  double Bohr = (I->IsAngstroem) ? 1./ANGSTROEMINBOHRRADIUS : 1.;
+/*  if (P->Par.me == 0 && P->Call.out[ReadOut]) { 
+    fprintf(stderr, "(%i) ======= Differential Ion Coordinates =========\n",P->Par.me);
     for (is=0; is < I->Max_Types; is++)
       for (ia=0; ia < I->I[is].Max_IonsOfType; ia++)
         //fprintf(stderr, "(%i) R[%i/%i][%i/%i] = (%e,%e,%e)\n", P->Par.me, is, I->Max_Types, ia, I->I[is].Max_IonsOfType, I->I[is].R[NDIM*ia+0],I->I[is].R[NDIM*ia+1],I->I[is].R[NDIM*ia+2]);  
-        fprintf(stderr, "Ion_Type%i_%i\t%.6f\t%.6f\t%.6f\t0\t# Atom from StructOpt\n", is+1, ia+1, I->I[is].R[NDIM*ia+0],I->I[is].R[NDIM*ia+1],I->I[is].R[NDIM*ia+2]);
+        fprintf(stderr, "Ion_Type%i_%i\t%.6f\t%.6f\t%.6f\t0\t# Atom from StructOpt\n", is+1, ia+1, I->I[is].R[NDIM*ia+0]-I->I[is].R_old[NDIM*ia+0],I->I[is].R[NDIM*ia+1]-I->I[is].R_old[NDIM*ia+1],I->I[is].R[NDIM*ia+2]-I->I[is].R_old[NDIM*ia+2]);
     fprintf(stderr, "(%i) =========================================\n",P->Par.me);
+  }*/
+  if (actual)
+    sprintf(filename, "%s.MD", P->Call.MainParameterFile); 
+  else
+    sprintf(filename, "%s.opt", P->Call.MainParameterFile);
+  if (((actual) && (P->R.OuterStep <= 0)) || ((!actual) && (P->R.StructOptStep == 1))) { // on first step write complete config file 
+    WriteParameters(P, filename);
+  } else { // afterwards simply add the current ion coordinates as constrained steps
+    if ((P->Par.me == 0) && (output = fopen(filename,"a"))) {
+      fprintf(output,"# ====== MD step %d ========= \n", (actual) ? P->R.OuterStep : P->R.StructOptStep);
+      for (is=0; is < I->Max_Types; is++)
+        for (ia=0;ia<I->I[is].Max_IonsOfType;ia++) {
+          fprintf(output,"Ion_Type%i_%i\t%2.9f\t%2.9f\t%2.9f\t%i\t%2.9f\t%2.9f\t%2.9f\t# Number in molecule %i\n", is+1, ia+1, I->I[is].R[0+NDIM*ia]*Bohr, I->I[is].R[1+NDIM*ia]*Bohr, I->I[is].R[2+NDIM*ia]*Bohr, I->I[is].IMT[ia], I->I[is].U[0+NDIM*ia]*Bohr, I->I[is].U[1+NDIM*ia]*Bohr, I->I[is].U[2+NDIM*ia]*Bohr, ++nr);
+        }
+      fflush(output);
+    }
   }
 }