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freebsd
GitHub Repository: freebsd/freebsd-ports
 Path: blob/main/biology/babel/files/patch-wrmm3.c
18160 views
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--- wrmm3.c.orig	Tue Jan 21 09:53:02 1997

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+++ wrmm3.c	Wed Sep  4 16:00:23 2002

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@@ -33,14 +33,17 @@

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   int METHOD; /* 0 no cojugated pi system, 1 if conjugated pi system */

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   int N; /* #of atoms */

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   int IPRINT; /* Controls amount of printout */

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+  int MDERIV; /* Optimization termination; 0 for geometry, 1 for energy */

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   int NSTR; /* Restricted motion data  */

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   int INIT; /* Minimize energy  */

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   int NCONST; /* Read in new constants ? */

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   double TMAX; /* Max time */

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+  int KFIXTYP; /* Atom type check; 0 for yes, 1 for no */

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   int NCON; /* Number of connected atoms */

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   int NATTACH; /*Number of attached atoms */

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-  double DEL; /* Termianation of geometry optimization */

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+  double DEL; /* Termination of geometry optimization, convergence limit */

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+  int ISPEED; /* Speed up minimization of crude structures, 0 is no, 1 is yes */

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   int NSYMM;/* Number of symmetry matrices */

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   int NX; /* Number of coordiante calcualtions or replacement cards */

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   int NROT; /* Reorient */

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@@ -62,17 +65,20 @@

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   strcpy(ID,OutfileName);

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 /*------ CARD 1 -------*/

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-  METHOD = 1;

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+  METHOD = 0;

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   N = Atoms;

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   IPRINT = 3;

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   if (isdigit(OutputKeywords[0]))

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     IPRINT = atoi(OutputKeywords);

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+  MDERIV = 1;

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   NSTR = 0;

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   INIT = 0;

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-  NCONST = 0;

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+  NCONST = 1;

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   TMAX = 999.0;

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 /*------ CARD 2 -------*/

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+  KFIXTYP = 0;

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   DEL = 0.00008;

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+  ISPEED = 0;

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   NCON = connections;

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   NATTACH = attachments;

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   NSYMM = 0;

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@@ -86,22 +92,23 @@

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   NDRIVE = 0;

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-  fprintf(file1,"%-60s%d%4d %d  %d %d  %d%-5.0f\n",

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+  fprintf(file1,"%-60s%1d%4d%2d%1d%2d%2d%3d%5.0f\n",

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 	  ID,

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 	  METHOD,

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 	  N,

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 	  IPRINT,

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+	  MDERIV,

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 	  NSTR,

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 	  INIT,

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 	  NCONST,

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 	  TMAX);

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-  fprintf(file1,"%1d%4d%5s%4.5f%8s%5d%5d%5d%5d%5d%5d%5d%5d%10d%5d\n",

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-	  0,

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+  fprintf(file1,"%1d%4d%5s%10.7f%5d%5d%5d%5d%5d%5d%5d%5d%5d%5s%5d%5d\n",

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+	  KFIXTYP,

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 	  NCON,

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 	  "",

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 	  DEL,

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-	  "",

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+	  ISPEED,

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 	  NATTACH,

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 	  NSYMM,

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 	  NX,

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@@ -110,6 +117,7 @@

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 	  NDC,

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 	  NCALC,

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 	  HFORM,

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+	  "",

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 	  MVDW,

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 	  NDRIVE);

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@@ -145,7 +153,7 @@

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     get_output_type(i,"MM2",Type(i),temp_type,all_caps);

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     type_name = atoi(temp_type);

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     type_name = update_mm2_types(mol,i,type_name);

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-    fprintf(file1,"  %8.5f  %8.5f  %8.5f%5d(%3d)\n",

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+    fprintf(file1,"%10.5f%10.5f%10.5f%5d(%3d)\n",

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 	    X(i),

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 	    Y(i),

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 	    Z(i),

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